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Synthetic nanoparticle-conjugated bisindoles and hydrazinyl arylthiazole as novel antiamoebic agents against brain-eating amoebae

Kanwal, Mungroo MR, Anwar A, Ali F, Khan S, Abdullah MA, et al.

Exp Parasitol, 2020 Nov;218:107979.
PMID: 32866583 DOI: 10.1016/j.exppara.2020.107979

Balamuthia mandrillaris and Naegleria fowleri are free-living amoebae that can cause life-threatening infections involving the central nervous system. The high mortality rates of these infections demonstrate an urgent need for novel treatment options against the amoebae. Considering that indole and thiazole compounds possess wide range of antiparasitic properties, novel bisindole and thiazole derivatives were synthesized and evaluated against the amoebae. The antiamoebic properties of four synthetic compounds i.e., two new bisindoles (2-Bromo-4-(di (1H-indol-3-yl)methyl)phenol (denoted as A1) and 2-Bromo-4-(di (1H-indol-3-yl)methyl)-6-methoxyphenol (A2)) and two known thiazole (4-(3-Nitrophenyl)-2-(2-(pyridin-3-ylmethylene)hydrazinyl)thiazole (A3) and 4-(Biphenyl-4-yl)-2-(2-(1-(pyridin-4-yl)ethylidene)hydrazinyl)thiazole (A4)) were evaluated against B. mandrillaris and N. fowleri. The ability of silver nanoparticle (AgNPs) conjugation to enrich antiamoebic activities of the compounds was also investigated. The synthetic heterocyclic compounds demonstrated up to 53% and 69% antiamoebic activities against B. mandrillaris and N. fowleri respectively, while resulting in up to 57% and 68% amoebistatic activities, respectively. Antiamoebic activities of the compounds were enhanced by up to 71% and 51% against B. mandrillaris and N. fowleri respectively, after conjugation with AgNPs. These compounds exhibited potential antiamoebic effects against B. mandrillaris and N. fowleri and conjugation of synthetic heterocyclic compounds with AgNPs enhanced their activity against the amoebae.
Fulltext Fabrication and Characterization of Physical and Mechanical Properties of Carbon Nanotubes-Graphene-Based Sandwich Composite Pressure Sensor

Ali A, Ali F, Rashedi A, Armghan A, Fajita MRN, Alenezi F, et al.

Nanomaterials (Basel), 2021 May 13;11(5).
PMID: 34068218 DOI: 10.3390/nano11051284

In this work, piezoresistive properties of graphene-multiwalled carbon nanotubes (MWCNTs) composites are investigated, characterized, and compared. Sandwich-type composite piezoresistive pressure-sensitive sensors (Ag/Graphene-MWCNT/Ag) with the same diameters, but different fabrication pressures and thicknesses were fabricated using the mortar and pestle/hydraulic press technique. To produce low-electrical-resistance contacts, both sides of the composite sensors were painted with silver (Ag) paste. All the sensors showed reductions in the direct current (DC) resistance 'R' with an increment in external uniaxial applied pressure. However, it was observed that higher fabrication pressure led to a lower resistance value of the composite, while the thicker samples give lower electrical conductivity and higher resistance than the thinner samples. The experimental data for all composite pressure sensors were in excellent agreement with the simulated results.
Fulltext Indole-3-acetamides: As Potential Antihyperglycemic and Antioxidant Agents; Synthesis, In Vitro α-Amylase Inhibitory Activity, Structure-Activity Relationship, and In Silico Studies

Kanwal, Khan KM, Chigurupati S, Ali F, Younus M, Aldubayan M, et al.

ACS Omega, 2021 Jan 26;6(3):2264-2275.
PMID: 33521466 DOI: 10.1021/acsomega.0c05581

Indole-3-acetamides (1-24) were synthesized via coupling of indole-3-acetic acid with various substituted anilines in the presence of coupling reagent 1,1-carbonyldiimidazole. The structures of synthetic molecules were elucidated through different spectroscopic techniques including electron ionization-mass spectroscopy (EI-MS), 1H-, 13C NMR, and high-resolution EI-MS (HREI-MS). These compounds were screened for their antihyperglycemic and antioxidant potentials. All compounds displayed good to moderate inhibition against α-amylase enzyme with IC50 values ranging between 1.09 ± 0.11 and 2.84 ± 0.1 μM compared to the standard acarbose (IC50 = 0.92 ± 0.4 μM). Compound 15 (IC50 = 1.09 ± 0.11 μM) was the most active compound of the series and exhibited good inhibition against α-amylase; in addition, this compound also exhibited good antioxidant potential with IC50 values of 0.35 ± 0.1 and 0.81 ± 0.25 μM in 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays, respectively. The binding interactions of synthetic molecules with the enzyme's active site were confirmed via in silico studies. The current study had identified a number of lead molecules as potential antihyperglycemic and antioxidant agents.
Hydrazinyl arylthiazole based pyridine scaffolds: Synthesis, structural characterization, in vitro α-glucosidase inhibitory activity, and in silico studies

Ali F, Khan KM, Salar U, Taha M, Ismail NH, Wadood A, et al.

Eur J Med Chem, 2017 Sep 29;138:255-272.
PMID: 28672278 DOI: 10.1016/j.ejmech.2017.06.041

Acarbose, miglitol, and voglibose are the inhibitors of α-glucosidase enzyme and being clinically used for the management of type-II diabetes mellitus. However, many adverse effects are also associated with them. So, the development of new therapeutic agents is an utmost interest in medicinal chemistry research. Current study is based on the identification of new α-glucosidase inhibitors. For that purpose, hydrazinyl arylthiazole based pyridine derivatives 1-39 were synthesized via two step reaction and fully characterized by spectroscopic techniques EI-MS, HREI-MS, (1)H-, and (13)C NMR. However, stereochemistry of the iminic bond was confirmed by NOESY. All compounds were subjected to in vitro α-glucosidase inhibitory activity and found many folds active (IC50 = 1.40 ± 0.01-236.10 ± 2.20 μM) as compared to the standard acarbose having IC50 value of 856.45 ± 5.60 μM. A limited structure-activity relationship was carried out in order to make a presumption about the substituent's effect on inhibitory activity which predicted that substituents of more negative inductive effect played important role in the activity as compared to the substituents of less negative inductive effect. However, in order to have a good understanding of ligand enzyme interactions, molecular docking study was also conducted. In silico study was confirmed that substituents like halogens (Cl) and nitro (NO2) which have negative inductive effect were found to make important interactions with active site residues.
Lignocellulosic biomass supported metal nanoparticles for the catalytic reduction of organic pollutants

Akhtar K, Ali F, Sohni S, Kamal T, Asiri AM, Bakhsh EM, et al.

Environ Sci Pollut Res Int, 2020 Jan;27(1):823-836.
PMID: 31811610 DOI: 10.1007/s11356-019-06908-y

Lignocellulosic biomass waste is a cheap, eco-friendly, and sustainable raw material for a wide array of applications. In the present study, an easy, fast, and economically feasible route has been proposed for the preparation of different zero-valent metal nanoparticles (ZV-MNPs) based on Cu, Co, Ag, and Ni NPs using empty fruit bunch (EFB) biomass residue as support material. The catalytic efficiency of ZV-MNPs/EFB catalyst was investigated against five model pollutants, such as methyl orange (MO), congo red (CR), methylene blue (MB), acridine orange (AO), and 4-nitrophenol (4-NP) using NaBH4 as a source of hydrogen and electron. Comparative study revealed that among as-prepared ZV-MNPs/EFB catalysts, Cu-NPs immobilized onto EFB (Cu/EFB) exhibited maximum catalytic efficiency towards pollutant abasement. Degradation reactions were highly efficient, and were completed within a short time (4 min) in case of MO, CR, and MB, whilst AO and 4-NP were reduced in less than 15 min. Kinetic investigation revealed that the degradation rate of model pollutants accorded with pseudo-first order model. Furthermore, supported catalysts were easily recovered after the completion of experiment by simply pulling the catalyst from reaction system. Recyclability tests performed on Cu/EFB revealed that more than 97% of the reduction was achieved in case of MO dye for four successive cycles of reuse. The as-prepared heterostructure showed multifunctional properties, such as enhanced uptake of contaminants, high catalytic efficiency, and easy recovery, hence, offers great prospects in wastewater purification.
Fulltext Irreversibility analysis of radiative flow of Prandtl nanofluid over a stretched surface in Darcy-Forchheimer medium with activation energy and chemical reaction

Zafar SS, Khan U, Ali F, Eldin SM, Saeed AM, Zaib A, et al.

Heliyon, 2023 Apr;9(4):e14877.
PMID: 37025881 DOI: 10.1016/j.heliyon.2023.e14877

This communication elaborates the irreversibility analysis of the flow of Prandtl nanofluid along with thermal radiation past a permeable stretched surface embedded in a Darcy-Forchheimer medium. The activation and chemical impressions along with effects of thermophoretic and Brownian motion are as well examined. The flow symmetry of the problem is modeled mathematically and leading equations are rehabilitated into nonlinear ordinary differential equations (ODEs) through the assistance of suitable similarity variables. The Keller-box technique in MATLAB is employed to draw the impacts of the contributing elements on the velocity field, temperature distribution, and concentration. The impact of the Prandtl fluid parameter has mounting performance for the velocity whereas conflicting behavior is examined in the temperature profile. The achieved numerical results are matched correspondingly with the present symmetrical solutions in restrictive cases and fantastic agreement is scrutinized. In addition, the entropy generation uplifts for the growing values of the Prandtl fluid parameter, thermal radiation, and Brinkman number and decreases for growing numbers of the inertia coefficient parameter. It is also discovered that the coefficient of friction decreases for all parameters involved in the momentum equation. Features of nanofluids can be found in a variety of real-world fields, including microfluidics, industry, transportation, the military, and medicine.
Fulltext Characteristics of a Plasticized PVA-Based Polymer Electrolyte Membrane and H+ Conductor for an Electrical Double-Layer Capacitor: Structural, Morphological, and Ion Transport Properties

Brza MA, Aziz SB, Anuar H, Alshehri SM, Ali F, Ahamad T, et al.

Membranes (Basel), 2021 Apr 20;11(4).
PMID: 33923927 DOI: 10.3390/membranes11040296

Poly (vinyl alcohol) (PVA)-based solid polymer electrolytes doped with ammonium thiocyanate (NH4SCN) and glycerol were fabricated using a solution casting method. Lithium-based energy storage devices are not environmentally friendly materials, and they are toxic. Thus, proton-conducting materials were used in this work as they are harmless and are smaller than lithium. The interaction between PVA and the electrolyte elements was shown by FTIR analysis. The highest conductivity of 1.82 × 10-5 S cm-1 was obtained by the highest-conducting plasticized system (PSP_2) at room temperature. The mobility, diffusion coefficient, and number density of anions and cations were found to increase with increasing glycerol. FESEM was used to investigate the influence of glycerol on film morphology. TNM showed that the cations and anions were the main charge carriers. LSV showed that the electrochemical stability window of the PSP_2 system was 1.99 V. The PSP_2 system was applied in the preparation of an electrical double layer capacitor device. The shape of the cyclic voltammetry (CV) curve was nearly rectangular with no Faradaic peaks. From the galvanostatic charge-discharge analysis, the power density, energy density, and specific capacitance values were nearly constant beyond the first cycle at 318.73 W/Kg, 2.06 Wh/Kg, and 18.30 F g-1, respectively, for 450 cycles.
Fulltext Development of Biodegradable Cosmetic Patch Using a Polylactic Acid/Phycocyanin-Alginate Composite

Adli SA, Ali F, Azmi AS, Anuar H, Nasir NAM, Hasham R, et al.

Polymers (Basel), 2020 Jul 27;12(8).
PMID: 32727165 DOI: 10.3390/polym12081669

The usage of non-degradable polymer as the main matrix for a cosmetic patch raises concern, as it can cause environmental pollution when discarded in landfill. Thus, biodegradable polylactic acid (PLA) was chosen in this study, as PLA has non-toxic properties and similar mechanical properties to conventional plastic materials. An active ingredient in a cosmetic patch serves the purpose of providing beneficial ingredients to the skin; therefore, phycocyanin, an extract from spirulina, was chosen, as it possesses antioxidant and anti-inflammatory properties. Alginate was also incorporated with the phycocyanin for fabrication onto the PLA matrix. A preliminary study was first carried out to identify the antioxidant properties and cytotoxic effect of the phycocyanin on skin cells. It was observed that phycocyanin had no cytotoxic effect on the skin and showed good antioxidant activity. PLA/phycocyanin-alginate composite was fabricated using a solvent casting method, and optimization of preparation conditions (phycocyanin/alginate ratio, stirring time, and temperature) were carried out using the one-factor-at-a-time (OFAT) method with responses of elongation at break and releasing properties. Attenuated total reflectance (ATR)-FTIR analysis was also conducted to further analyze the functional group of the composites. Surface morphologies were observed for samples before and after the releasing test. From the analyses conducted, PLA/phycocyanin-alginate composite prepared at a phycocyanin/alginate ratio of 40/60 for 20 h at 20 °C gave the best properties in terms of flexibility of film and releasing properties of phycocyanin.
Dihydropyrimidones: As novel class of β-glucuronidase inhibitors

Ali F, Khan KM, Salar U, Iqbal S, Taha M, Ismail NH, et al.

Bioorg Med Chem, 2016 08 15;24(16):3624-35.
PMID: 27325448 DOI: 10.1016/j.bmc.2016.06.002

Dihydropyrimidones 1-37 were synthesized via a 'one-pot' three component reaction according to well-known Biginelli reaction by utilizing Cu(NO3)2·3H2O as catalyst, and screened for their in vitro β-glucuronidase inhibitory activity. It is worth mentioning that amongst the active molecules, compounds 8 (IC50=28.16±.056μM), 9 (IC50=18.16±0.41μM), 10 (IC50=22.14±0.43μM), 13 (IC50=34.16±0.65μM), 14 (IC50=17.60±0.35μM), 15 (IC50=15.19±0.30μM), 16 (IC50=27.16±0.48μM), 17 (IC50=48.16±1.06μM), 22 (IC50=40.16±0.85μM), 23 (IC50=44.16±0.86μM), 24 (IC50=47.16±0.92μM), 25 (IC50=18.19±0.34μM), 26 (IC50=33.14±0.68μM), 27 (IC50=44.16±0.94μM), 28 (IC50=24.16±0.50μM), 29 (IC50=34.24±0.47μM), 31 (IC50=14.11±0.21μM) and 32 (IC50=9.38±0.15μM) found to be more potent than the standard d-saccharic acid 1,4-lactone (IC50=48.4±1.25μM). Molecular docking study was conducted to establish the structure-activity relationship (SAR) which demonstrated that a number of structural features of dihydropyrimidone derivatives were involved to exhibit the inhibitory potential. All compounds were characterized by spectroscopic techniques such as (1)H, (13)C NMR, EIMS and HREI-MS.
Fulltext New cholinesterase inhibitory constituents from Lonicera quinquelocularis

Khan D, Khan HU, Khan F, Khan S, Badshah S, Khan AS, et al.

PLoS One, 2014;9(4):e94952.
PMID: 24733024 DOI: 10.1371/journal.pone.0094952

A phytochemical investigation on the ethyl acetate soluble fraction of Lonicera quinquelocularis (whole plant) led to the first time isolation of one new phthalate; bis(7-acetoxy-2-ethyl-5-methylheptyl) phthalate (3) and two new benzoates; neopentyl-4-ethoxy-3, 5-bis (3-methyl-2-butenyl benzoate (4) and neopentyl-4-hydroxy-3, 5-bis (3-methyl-2-butenyl benzoate (5) along with two known compounds bis (2-ethylhexyl phthalate (1) and dioctyl phthalate (2). Their structures were established on the basis of spectroscopic analysis and by comparison with available data in the literature. All the compounds (1-5) were tested for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activities in dose dependent manner. The IC50 (50% inhibitory effect) values of compounds 3 and 5 against AChE were 1.65 and 3.43 µM while the values obtained against BChE were 5.98 and 9.84 µM respectively. Compounds 2 and 4 showed weak inhibition profile.
Fulltext Endotoxin, ergosterol, fungal DNA and allergens in dust from schools in Johor Bahru, Malaysia- associations with asthma and respiratory infections in pupils

Norbäck D, Markowicz P, Cai GH, Hashim Z, Ali F, Zheng YW, et al.

PLoS One, 2014;9(2):e88303.
PMID: 24523884 DOI: 10.1371/journal.pone.0088303

There are few studies on associations between respiratory health and allergens, fungal and bacterial compounds in schools in tropical countries. The aim was to study associations between respiratory symptoms in pupils and ethnicity, chemical microbial markers, allergens and fungal DNA in settled dust in schools in Malaysia. Totally 462 pupils (96%) from 8 randomly selected secondary schools in Johor Bahru, Malaysia, participated. Dust was vacuumed from 32 classrooms and analysed for levels of different types of endotoxin as 3-hydroxy fatty acids (3-OH), muramic acid, ergosterol, allergens and five fungal DNA sequences. Multiple logistic regression was applied. Totally 13.1% pupils reported doctor's diagnosed asthma, 10.3% wheeze and 21.1% pollen or pet allergy. Indian and Chinese children had less atopy and asthma than Malay. Carbon dioxide levels were low (380-690 ppm). No cat (Fel d1), dog (Can f 1) or horse allergens (Ecu cx) were detected. The levels of Bloomia tropicalis (Blo t), house dust mite allergens (Der p 1, Der f 1, Der m 1) and cockroach allergens (Per a 1 and Bla g 1) were low. There were positive associations between levels of Aspergillus versicolor DNA and daytime breathlessness, between C14 3-OH and respiratory infections and between ergosterol and doctors diagnosed asthma. There were negative (protective) associations between levels of C10 3-OH and wheeze, between C16 3-OH and day time and night time breathlessness, between cockroach allergens and doctors diagnosed asthma. Moreover there were negative associations between amount of fine dust, total endotoxin (LPS) and respiratory infections. In conclusion, endotoxin at school seems to be mainly protective for respiratory illness but different types of endotoxin could have different effects. Fungal contamination measured as ergosterol and Aspergillus versicolor DNA can be risk factors for respiratory illness. The ethnical differences for atopy and asthma deserve further attention.
Association between indoor microbiome exposure and sick building syndrome (SBS) in junior high schools of Johor Bahru, Malaysia

Fu X, Norbäck D, Yuan Q, Li Y, Zhu X, Hashim JH, et al.

Sci Total Environ, 2021 Jan 20;753:141904.
PMID: 32890872 DOI: 10.1016/j.scitotenv.2020.141904

Sick building syndrome (SBS) is a collection of nonspecific syndromes linked with the built environment. The occurrence of SBS is associated with humidity, ventilation, moulds and microbial compounds exposure. However, no study has reported the association between indoor microbiome and SBS. In this study, 308 students were surveyed for SBS symptoms from 21 classrooms of 7 junior high schools from Johor Bahru, Malaysia, and vacuum dust from floor, desks and chairs was collected. High throughput amplicon sequencing (16S rRNA gene and ITS region) and quantitative PCR were conducted to characterize the absolute concentration of bacteria and fungi taxa. In total, 326 bacterial and 255 fungal genera were detected in dust with large compositional variation among classrooms. Also, half of these samples showed low compositional similarity to microbiome data deposited in the public database. The number of observed OTUs in Gammaproteobacteria was positively associated with SBS (p = 0.004). Eight microbial genera were associated with SBS (p
Chalcones and bis-chalcones: As potential α-amylase inhibitors; synthesis, in vitro screening, and molecular modelling studies

Tajudeen Bale A, Mohammed Khan K, Salar U, Chigurupati S, Fasina T, Ali F, et al.

Bioorg Chem, 2018 09;79:179-189.
PMID: 29763804 DOI: 10.1016/j.bioorg.2018.05.003

Despite of a diverse range of biological activities associated with chalcones and bis-chalcones, they are still neglected by the medicinal chemist for their possible α-amylase inhibitory activity. So, the current study is based on the evaluation of this class for the identification of new leads as α-amylase inhibitors. For that purpose, a library of substituted chalcones 1-13 and bis-chalcones 14-18 were synthesized and characterized by spectroscopic techniques EI-MS and 1H NMR. CHN analysis was carried out and found in agreement with the calculated values. All compounds were evaluated for in vitro α-amylase inhibitory activity and demonstrated good activities in the range of IC50 = 1.25 ± 1.05-2.40 ± 0.09 µM as compared to the standard acarbose (IC50 = 1.04 ± 0.3 µM). Limited structure-activity relationship (SAR) was established by considering the effect of different groups attached to aryl rings on varying inhibitory activity. SMe group in chalcones and OMe group in bis-chalcones were found more influential on the activity than other groups. However, in order to predict the involvement of different groups in the binding interactions with the active site of α-amylase enzyme, in silico studies were also conducted.
Tea from the drinking to the synthesis of metal complexes and fabrication of PVA based polymer composites with controlled optical band gap

Brza MA, Aziz SB, Anuar H, Ali F, Dannoun EMA, Mohammed SJ, et al.

Sci Rep, 2020 Oct 22;10(1):18108.
PMID: 33093604 DOI: 10.1038/s41598-020-75138-x

In the present study black tea extract (BTE) solution which is familiar for drinking was used to prepare cerium metal-complexes (Ce(III)-complex). The prepared Ce(III)-complex was characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and UV-Vis spectroscopy. The results indicate that BTE solution is a novel green coordination chemistry approach for the synthesis of metal complexes. The outcomes signify that coordination occurs between cerium cations and polyphenols. The synthesis of metal-complexes with superior absorption performance in the visible region is a challenge for optoelectronic device applications. The suspended Ce(III)-complex in distilled water was mixed with poly (vinyl alcohol) (PVA) polymer to fabricate PVA/ Ce(III)-complex composites with controlled optical properties. The PVA/Ce(III)-complexes composite films were characterized by FTIR, XRD, and UV-Vis spectroscopy. The XRD findings confirms the amorphous structure for the synthesized Ce(III)-complexes. The addition of Ce(III)-complex into the PVA host polymer led to the growth of polymer composites with controllable small optical band gaps. It is shown by the FTIR spectra of the composite films that the functional groups of the host PVA have a vigorous interaction with the Ce(III)-complex. The XRD deconvolution on PVA composites reveals the amorphous phase enlargement with increasing Ce(III)-complex concentration. It is indicated in the atomic force microscopy (AFM) that the surface roughness in the doped PVA films increases with the increase of the Ce(III)-complex. There is a decrease in absorption edge from 5.7 to 1.7 eV. It becomes possible to recognize the type of electron transition by studying both the Tauc's model and optical dielectric loss (ɛi) parameter.
Fulltext The Study of EDLC Device with High Electrochemical Performance Fabricated from Proton Ion Conducting PVA-Based Polymer Composite Electrolytes Plasticized with Glycerol

Brza MA, B Aziz S, Anuar H, Dannoun EMA, Ali F, Abdulwahid RT, et al.

Polymers (Basel), 2020 Aug 23;12(9).
PMID: 32842522 DOI: 10.3390/polym12091896

In the present work, a novel polymer composite electrolytes (PCEs) based on poly(vinyl alcohol) (PVA): ammonium thiocyanate (NH4SCN): Cd(II)-complex plasticized with glycerol (Gly) are prepared by solution cast technique. The film structure was examined by XRD and FTIR routes. The utmost ambient temperature DC ionic conductivity (σDC) of 2.01 × 10-3 S cm-1 is achieved. The film morphology was studied by field emission scanning electron microscopy (FESEM). The trend of σDC is further confirmed with investigation of dielectric properties. Transference numbers of ions (tion) and electrons (tel) are specified to be 0.96 and 0.04, respectively. Linear sweep voltammetry (LSV) displayed that the PCE potential window is 2.1 V. The desired mixture of activated carbon (AC) and carbon black was used to fabricate the electrodes of the EDLC. Cyclic voltammetry (CV) was carried out by sandwiching the PCEs between two carbon-based electrodes, and it revealed an almost rectangular shape. The EDLC exhibited specific capacitance, energy density, and equivalent series resistance with average of 160.07F/g, 18.01Wh/kg, and 51.05Ω, respectively, within 450 cycles. The EDLC demonstrated the initial power density as 4.065 × 103 W/Kg.
Synthesis, in vitro β-glucuronidase inhibitory activity and in silico studies of novel (E)-4-Aryl-2-(2-(pyren-1-ylmethylene)hydrazinyl)thiazoles

Salar U, Khan KM, Syed S, Taha M, Ali F, Ismail NH, et al.

Bioorg Chem, 2017 02;70:199-209.
PMID: 28069264 DOI: 10.1016/j.bioorg.2016.12.011

Current research is based on the synthesis of novel (E)-4-aryl-2-(2-(pyren-1-ylmethylene)hydrazinyl)thiazole derivatives (3-15) by adopting two steps route. First step was the condensation between the pyrene-1-carbaldehyde (1) with the thiosemicarbazide to afford pyrene-1-thiosemicarbazone intermediate (2). While in second step, cyclization between the intermediate (2) and phenacyl bromide derivatives or 2-bromo ethyl acetate was carried out. Synthetic derivatives were structurally characterized by spectroscopic techniques such as EI-MS, 1H NMR and 13C NMR. Stereochemistry of the iminic double bond was confirmed by NOESY analysis. All pure compounds 2-15 were subjected for in vitro β-glucuronidase inhibitory activity. All molecules were exhibited excellent inhibition in the range of IC50=3.10±0.10-40.10±0.90μM and found to be even more potent than the standard d-saccharic acid 1,4-lactone (IC50=48.38±1.05μM). Molecular docking studies were carried out to verify the structure-activity relationship. A good correlation was perceived between the docking study and biological evaluation of active compounds.
Flurbiprofen derivatives as novel α-amylase inhibitors: Biology-oriented drug synthesis (BIODS), in vitro, and in silico evaluation

Khan M, Alam A, Khan KM, Salar U, Chigurupati S, Wadood A, et al.

Bioorg Chem, 2018 12;81:157-167.
PMID: 30125730 DOI: 10.1016/j.bioorg.2018.07.038

Novel derivatives of flurbiprofen 1-18 including flurbiprofen hydrazide 1, substituted aroyl hydrazides 2-9, 2-mercapto oxadiazole derivative 10, phenacyl substituted 2-mercapto oxadiazole derivatives 11-15, and benzyl substituted 2-mercapto oxadiazole derivatives 16-18 were synthesized and characterized by EI-MS, 1H and 13C NMR spectroscopic techniques. All derivatives 1-18 were screened for α-amylase inhibitory activity and demonstrated a varying degree of potential ranging from IC50 = 1.04 ± 0.3 to 2.41 ± 0.09 µM as compared to the standard acarbose (IC50 = 0.9 ± 0.04 µM). Out of eighteen compounds, derivatives 2 (IC50 = 1.69 ± 0.1 µM), 3 (IC50 = 1.04 ± 0.3 µM), 9 (IC50 = 1.25 ± 1.05 µM), and 13 (IC50 = 1.6 ± 0.18 µM) found to be excellent inhibitors while rest of the compounds demonstrated comparable inhibition potential. A limited structure-activity relationship (SAR) was established by looking at the varying structural features of the library. In addition to that, in silico study was conducted to understand the binding interactions of the compounds (ligands) with the active site of α-amylase enzyme.
Signatures of purifying selection and site-specific positive selection on the mitochondrial DNA of dromedary camels (Camelus dromedarius)

Bahbahani H, Al-Zoubi S, Ali F, Afana A, Dashti M, Al-Ateeqi A, et al.

Mitochondrion, 2023 Mar;69:36-42.
PMID: 36690316 DOI: 10.1016/j.mito.2023.01.004

The two species of the Old World Camelini tribe, dromedary and Bactrian camels, show superior adaptability to the different environmental conditions they populate, e.g. desert, mountains and coastal areas, which might be associated with adaptive variations on their mitochondrial DNA. Here, we investigate signatures of natural selection in the 13-mitochondrial protein-coding genes of different dromedary camel populations from the Arabian Peninsula, Africa and southwest Asia. The full mitogenome sequences of 42 dromedaries, 38 domestic Bactrian, 29 wild Bactrian camels and 31 samples representing the New World Lamini tribe reveal species-wise genetic distinction among Camelidae family species, with no evidence of geographic distinction among dromedary camels. We observe gene-wide signals of adaptive divergence between the Old World and New World camels, with evidence of purifying selection among Old World camel species. Upon comparing the different Camelidae tribes, 27 amino acid substitutions across ten mtDNA protein-coding genes were found to be under positive selection, in which, 24 codons were defined to be under positive adaptive divergence between Old World and New World camels. Seven codons belonging to three genes demonstrated positive selection in dromedary lineage. A total of 89 codons were found to be under positive selection in Camelidae family based on investigating the impact of amino acid replacement on the physiochemical properties of proteins, including equilibrium constant and surrounding hydrophobicity. These mtDNA variants under positive selection in the Camelidae family might be associated with their adaptation to their contrasting environments.
Fulltext Galactoside-Based Molecule Enhanced Antimicrobial Activity through Acyl Moiety Incorporation: Synthesis and In Silico Exploration for Therapeutic Target

Ahmmed F, Al-Mijalli SH, Abdallah EM, Eissa IH, Ali F, Bhat AR, et al.

Pharmaceuticals (Basel), 2023 Jul 13;16(7).
PMID: 37513910 DOI: 10.3390/ph16070998

In this study, a series of galactoside-based molecules, compounds of methyl β-d-galactopyranoside (MDGP, 1), were selectively acylated using 2-bromobenzoyl chloride to obtain 6-O-(2-bromobenzoyl) substitution products, which were then transformed into 2,3,4-tri-O-6-(2-bromobenzoyl) compounds (2-7) with various nontraditional acyl substituents. The chemical structures of the synthesized analogs were characterized by spectroscopic methods and physicochemical and elemental data analyses. The antimicrobial activities of the compounds against five human pathogenic bacteria and two phyto-fungi were evaluated in vitro and it was found that the acyl moiety-induced synthesized analogs exhibited varying levels of antibacterial activity against different bacteria, with compounds 3 and 6 exhibiting broad-spectrum activity and compounds 2 and 5 exhibiting activity against specific bacteria. Compounds 3 and 6 were tested for MIC (minimum inhibitory concentration) and MBC (minimum bactericidal concentration) based on their activity. The synthesized analogs were also found to have potential as a source of new antibacterial agents, particularly against gram-positive bacteria. The antifungal results suggested that the synthesized analogs could be a potential source of novel antifungal agents. Moreover, cytotoxicity testing revealed that the compounds are less toxic. A structure-activity relationship (SAR) investigation revealed that the lauroyl chain [CH3(CH2)10CO-] and the halo-aromatic chain [3(/4)-Cl.C6H4CO-] in combination with sugar, had the most potent activity against bacterial and fungal pathogens. Density functional theory (DFT)-calculated thermodynamic and physicochemical parameters, and molecular docking, showed that the synthesized molecule may block dengue virus 1 NS2B/NS3 protease (3L6P). A 150 ns molecular dynamic simulation indicated stable conformation and binding patterns in a stimulating environment. In silico ADMET calculations suggested that the designed (MDGP, 1) had good drug-likeness values. In summary, the newly synthesized MDGP analogs exhibit potential antiviral activity and could serve as a therapeutic target for dengue virus 1 NS2B/NS3 protease.
Pilot phase experience of the International Quality Improvement Collaborative catheterization registry

Barry OM, Ali F, Ronderos M, Sudhaker A, Kumar RK, Mood MC, et al.

Catheter Cardiovasc Interv, 2021 01 01;97(1):127-134.
PMID: 32294315 DOI: 10.1002/ccd.28908

OBJECTIVES: To describe the development of a quality collaborative for congenital cardiac catheterization centers in low and middle-income countries (LMICs) including pilot study data and a novel procedural efficacy measure.
BACKGROUND: Absence of congenital cardiac catheterization registries in LMICs led to the development of the International Quality Improvement Collaborative Congenital Heart Disease Catheterization Registry (IQIC-CHDCR). As a foundation for this initiative, the IQIC is a collaboration of pediatric cardiac surgical programs from LMICs. Participation in IQIC has been associated with improved patient outcomes.
METHODS: A web-based registry was designed through a collaborative process. A pilot study was conducted from October through December 2017 at seven existing IQIC sites. Demographic, hemodynamic, and adverse event data were obtained and a novel tool to assess procedural efficacy was applied to five specific procedures. Procedural efficacy was categorized using ideal, adequate, and inadequate.
RESULTS: A total of 429 cases were entered. Twenty-five adverse events were reported. The five procedures for which procedural efficacy was measured represented 48% of cases (n = 208) and 71% had complete data for analysis (n = 146). Procedure efficacy was ideal most frequently in patent ductus arteriosus (95%) and atrial septal defect (90%) device closure, and inadequate most frequently in coarctation procedures (100%), and aortic and pulmonary valvuloplasties (50%).
CONCLUSIONS: The IQIC-CHDCR has designed a feasible collaborative to capture catheterization data in LMICs. The novel tool for procedural efficacy will provide valuable means to identify areas for quality improvement. This pilot study and lessons learned culminated in the full launch of the IQIC-CHDCR.

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