MyMedR

Displaying publications 101 - 120 of 406 in total

Abstract:

Sort:

Evaluation of diuretic potential of Nephrolepis cordifolia rhizome juice in wistar rats

Rajasekaran A, Sivakumar V

Sains Malaysiana, 2009;38.

Nephrolepis cordifolia rhizome (sword fern) juice was investigated for diuretic activity in wistar rats. Different parameters viz. total urine volume (corrected for water intake during the test period), urine concentration of electrolytes such as sodium, potassium and chloride have been evaluated. Rhizome juice of Nephrolepis cordifolia (100 mg/kg), the reference drug, furosemide (20 mg/kg) was administrated orally to male Wistar rats and their urine output was quantitated at several intervals of time after the dose. After single dose of the rhizome juice of Nephrolepis cordifolia, urine output was significantly increased. Increase in urinary levels of Na+, K+ and Cl- was also observed after the administration of rhizome juice.

Matched MeSH terms: Potassium
Fulltext The potential of pumpkin (cucurbita moschata duschene) as commercial crop in malaysia

Aimi Adzirul kamarubahrin, Asmaddy Haris, Siti Nurazira Mohd Daud, Zurina kefeli @ Zulkefli, Nursilah Ahmad, Nurul Aini Muhamed, et al.

The Pertanika Journal of Scholarly Research Reviews, 2018;4(3):1-10.
MyJurnal

Awareness of recommendations for fruit and vegetable consumption has increased substantially over the last 20 years. In addition, fruits and vegetables such as pumpkin (Cucurbita moschata Duchesne) are good sources of many important nutrients, including potassium, vitamin C, folate, fibre, and numerous phytochemicals. Malaysia produces pumpkinits own, with considerably large areas of production comparable to its high global demand. However, in reality, there is a limitation in the commercial production as the local pumpkinis very much dependent on the market demand as the utilization has been limited to the consumption of fresh product. Thus, the objective of the study first initiative to provide the information about the pumpkinand second to investigatesthe opportunities on commercialized local pumpkinin Malaysia as by products despite various nutritious it is also listed as prophetic foods. The scientific research that covered a broad range of in vitro to in vivo studies on the by-products potentials of these fruits is also discussed in detail.The current review is an update for researchers to have a better understanding of the pumpkin, which simultaneously can provide awareness to enhance their commercial value and promote their utilization.Malaysia have potential to growth pumpkin instead of continuously importing. The daily consumption of pumpkins may provide various health benefits to human. Future investigation is needed to explore the potential of pumpkin as by products in order to increase its competitiveness and self-sufficiency.

Matched MeSH terms: Potassium
Growth and anatomical responses in xanthostemon chrysanthus as influenced by paclobutrazol and potassium nitrate

Nazarudin MA, Tsan F, Adzmi Y, Normaniza O

Sains Malaysiana, 2015;44:483-489.

A study was conducted to determine the effects of a plant growth regulator (paclobutrazol, PBZ) and commercial
fertilizer (Krista-K Plus) as a source of potassium nitrate (KNO3
) on the growth of Xanthostemon chrysantus. It was
also attempted to investigate the anatomical changes in the leaf and stem after the treatment. Nine treatments, i.e.
control (no PBZ and Krista-K Plus application), 0 PBZ gL-1 + 100 g Krista-K Plus, 0 PBZ gL-1 + 200 g Krista-K Plus,
0.125 PBZ gL-1 + 0 g Krista-K Plus, 0.125 PBZ gL-1 + 100 g Krista-K Plus, 0.125 PBZ gL-1 + 200 g Krista-K Plus, 0.25
PBZ gL-1 + 0 g Krista-K Plus, 0.25 PBZ gL-1 + 100 g Krista-K Plus and 0.25 PBZ gL-1 + 200 g Krista-K Plus, were
tested. PBZ was soil drenched at the commencement of the study while Krista-K Plus was applied at three-month
intervals. Plant growth performances such as tree height, diameter at breast height, canopy diameter and leaf area
were recorded monthly throughout the study period. Stem and leaf samples were collected before the application
of treatments and after six months of treatments for anatomical observation by using electron microscope. Plant
height, diameter at breast height, crown diameter and leaf area were significantly reduced with the application of
PBZ. Palisade parenchyma thickness was increased by 33.83% with 0.25 PBZ gL-1 + 200 g Krista-K Plus, while only
2.44% increment recorded in the control tree. Xylem thickness in the stem was reduced by 21.81% after treated with
the highest dosage of PBZ, while the control tree only had 1.78% increment. Spongy parenchyma thickness in the leaf
was unaffected. However, palisade parenchyma was found the thickest after combined treatment with 0.25 PBZ gL-1
+ 200 g Krista-K Plus. Micrograph images of the cross-section of leaf lamina and stem showed that the cells were
tightly arranged in response to the application of PBZ.

Matched MeSH terms: Potassium Compounds
Biodiesel from Thevetia Peruviana seed oil with Dimethyl carbonate using as an active catalyst potassium-methoxide

Panchal BM, Deshmukh SA, Sharma MR

Sains Malaysiana, 2016;45:1461-1468.

The transesterification of Thevetia peruviana seed oil with dimethyl carbonate (DMC) for preparing biodiesel has been studied using as an active catalyst potassium-methoxide (KOCH3). The effects of reaction conditions: Molar ratio of dimethyl carbonate to Thevetia peruviana seed oil, catalyst concentration, reaction time and agitation speed on dimethyl esters (DMC-Tp-BioDs) yield were investigated. The highest DMC-Tp-BioDs yield could reach 97.1% at refluxing temperature for 90 min with molar ratio of DMC-to-oil 5:1 and 2.0% w/w KOCH3 (based on oil weight). The fuel properties of the produced DMC-Tp-BioDs were compared with the ASTM D6751-02 biodiesel standard.

Matched MeSH terms: Potassium
Underlying mechanism of vasorelaxant effect exerted by 3,5,7,2',4'-pentahydroxyflavone in rats aortic ring

Tew WY, Tan CS, Asmawi MZ, Yam MF

Eur J Pharmacol, 2020 Aug 05;880:173123.
PMID: 32335091 DOI: 10.1016/j.ejphar.2020.173123

Morin (3,5,7,2',4'-pentahydroxyflavone) is a yellow coloured natural flavonoid found in plants of the Moraceae family. This favonoid is easily sources from readily available fruits, vegetables and eve certain beverages. Among the sources that was identified, it is clear that morin is most abundantly found in almond, old fustic, Indian guava, and Osage orange. Multiple studies have suggested that morin has multiple therapeutic actions and possess potential to be a functional potent drug. Previous studies demonstrated that morin is capable of resolving deoxycorticosterone acetate-salt-induced hypertension and possess strong vasorelaxant properties. However, the exact mechanisms remains unknown. Therefore, this study is designed to investigate the in vitro mechanism of morin-induced vasorelaxant effects. The underlying mechanisms of morin's vasorelaxant activities were evaluated on thoracic aortic rings isolated from Sprague-Dawley rats. Results from the study demonstrated morin causing vasodilatory reaction in phenylephrine and potassium chloride pre-contracted endothelium-intact aortic rings with the effect being significantly affected in endothelium-denuded aortic rings. Pre-incubation of the aortic rings with ODQ (selective cGMP-independent sGC inhibitor), indomethacin (nonselective COX inhibitor), L-NAME (endothelial nitric oxide inhibitor), propranolol (β2-adrenegic receptors blocker), and atropine (muscarinic receptors blocker) significantly reduced the vasorelaxant effect of morin. It was also found to be able to reduce the intracellular calcium level by blocking VOCC and calcium intake from the extracellular environment and the intracellular release of calcium from the sarcoplasmic reticulum. The present study showed that the vasorelaxant effect of morin potentially involves the NO/sGC, muscarinic receptors, β2-adrenegic receptors, and calcium channels.

Matched MeSH terms: Potassium Chloride/pharmacology; Potassium Channels/physiology
Co-valorization of delayed petroleum coke - palm kernel shell for activated carbon production

Rashidi NA, Yusup S

J Hazard Mater, 2021 02 05;403:123876.
PMID: 33264948 DOI: 10.1016/j.jhazmat.2020.123876

In this study, a binary mixture of petroleum coke and palm kernel shell had been investigated as potential starting materials for activated carbon production. Single-stage potassium carbonate (K2CO3) activation under nitrogen (N2) atmosphere was adopted in this research study. Effect of several operating parameters that included the impregnation ratio (1-3 wt./wt.), activation temperature (600-800 °C), and dwell time (1-2 hrs) were analyzed by using the Box-Behnken experimental design. Influence of these parameters towards activated carbon yield (Y1) and carbon dioxide (CO2) adsorption capacity at an atmospheric condition (Y2) were investigated. The optimum conditions for the activated carbon production were attained at impregnation ratio of 1.75:1, activation temperature of 680 °C, and dwell time of 1 h, with its corresponding Y1 and Y2 is 56.2 wt.% and 2.3991 mmol/g, respectively. Physicochemical properties of the pristine materials and synthesized activated carbon at the optimum conditions were analyzed in terms of their decomposition behavior, surface morphology, elemental composition, and textural characteristics. The study revealed that the blend of petroleum coke and palm kernel shell can be effectively used as the activated carbon precursors, and the experimental findings demonstrated comparable CO2 adsorption performance with commercial activated carbon as well as that in literatures.

Matched MeSH terms: Potassium
Determination of shell content in palm kernel cake

Siew WL

J AOAC Int, 1996 1 1;79(1):80-2.
PMID: 8620115

A method for determining shell in palm kernel cake (PKC) is described. This simple and rapid method requires little pretreatment compared with the method currently used in PKC trade, in which the sample undergoes defatting, acid and alkali digestion, and washing, before a chloroform-alcohol solution is used to separate the shells. In the proposed method, only defatting the sample is required. The shells are separated by the density difference between the shell and PKC in a potassium iodide solution. Recoveries of at least 93% were obtained, and the correlation coefficient between the actual shell content and the determined shell content was 0.999, with gradients of 0.97 and 0.98 for fine and coarse shell, respectively.

Matched MeSH terms: Potassium Iodide
Fulltext Characterization of extended-spectrum ß -lactamases (ESBLs) producers in Klebsiella pneumoniae by genotypic and phenotypic method

Puspanadan, S., Afsah-Hejri, L., Rukayadi, Y., Loo, Y.Y., Nillian, E., Kuan, C.H., et al.

International Food Research Journal, 2013;20(3):1479-1483.
MyJurnal

This study aims to determine the presence of extended-spectrum (ESBL) in Klebsiella pneumoniae isolated from raw vegetables by genotypic and phenotypic method. Fifty-three K. pneumoniae isolates that were obtained by plating method were confirmed by PCR. Isolates obtained were screened for their resistance to selected antibiotics. Phenotypic tests for ESBL detection is basically to confirm production of ESBL, in this study two types of antibiotics used which were amoxycillin/clavulanic Acid (AMC, 30 µg) and ceftazidime (CAZ, 30 µg), The resistance were 5/53 (9.4%) and 1/53 (1.9%), respectively. However, it was interesting to observe that none of the K. pneumoniae isolates demonstrated the presence of any of the bla genes by using genotypic method except blaTEM gene has been detected in two isolates out of 53 isolates of K. pneumoniae in this research.

Matched MeSH terms: Amoxicillin-Potassium Clavulanate Combination
Fulltext Update on blood pressure measurement in research and in clinical practice

Faezah Sabirin

Compendium of Oral Science, 2014;1(1):1-5.
MyJurnal

Blood pressure (BP) measurement was first recorded in 1700's by Hales who concluded that it was due to a pressure in the blood (1 , 2]. This is his well renowned discovery besides his other experiments on the capacity of ventricles and many other feature of circulatory system. The development of BP measurement was then rather quiet until about a century later. The accurate study of BP started with the introduction of mercury manometer by Poiseuille in 1800's who demonstrated that the arterial pressure was maintained in smaller arteries and that the blood flow through mesenteric bed did not depend on development of the venous change but varied directly with arterial pressure [3]. In the year of 1928, Poiseuille work was recognised when he won the gold medal of Royal Academy of Medicine for his doctoral dissertation on the measurement of BP using mercury manometer that was directly inserted with cannula filled with potassium bicarbonate as anticoagulant into an artery [3]. Later, his invention has enabled Carl Ludwig to develop kymograph, a method to record clinical physiological data including the BP measurements [3]. (Copied from article).

Matched MeSH terms: Potassium Compounds
Fulltext Mineral contents of selected marine fish and shellfish from the west coast of Peninsular Malaysia

Nurnadia, A.A., Azrina, A., Amin, I., Mohd Yunus, A.S., Mohd Izuan Effendi, H.

International Food Research Journal, 2013;20(1):431-437.
MyJurnal

The study was conducted to determine the mineral contents of 20 species of marine fish and 4 species of shellfish from the west coast of Peninsular Malaysia.Overall, the contents of micro minerals in all samples were below the permissible limits; except for oyster; with copper slightly higher than the limit set by FAO/WHO (1984), but below the limit set by Malaysian Food Regulations (1985); and zinc content higher than the limit set by Malaysian Food Regulations (1985), but below the limit set by FAO/WHO (1984). Meanwhile for macro minerals, most samples contained comparable sodium contents, significantly lower of potassium contents, higher calcium contents, and extremely higher of magnesium contents compared to the common ranges reported in the literatures. All samples were good sources of micro and macro minerals and could provide multi-health benefits if consumed in recommended amounts.

Matched MeSH terms: Potassium
Fulltext Analysis of the concentrations of natural radionuclides in rivers in Kota Tinggi district, Malaysia

Ahmad Taufek Abdul Rahman, Ahmad Termizi Ramli, Abd. Khalik Wood

Journal of Nuclear and Related Technologies, 2004;2004(1):34-45.
MyJurnal

Environmental radiation protection program is important in the effort to limit radiation dose to the public to be as low as reasonably achievable. As water is an important factor of transfer of radionuclide to human, therefore it is important to measure natural radionuclide concentrations in rivers. 20 water samples were collected randomly from the main rivers in Kota Tinggi district. The water samples collected were analysed using ICP-MS technique to determine uranium, thorium and potassium concentration in river water. Radionuclide concentrations obtained were compared with the terrestrial gamma radiation dose rate measured in the area. Significance of the results obtained is discussed.

Matched MeSH terms: Potassium
Fulltext X-ray diffraction study of clay from north-west Peninsular Malaysia

Ahmad Saat, Zaini Hamzah

Journal of Nuclear and Related Technologies, 2008;2008(1):1-9.
MyJurnal

Clay has been regarded as very important natural industrial materials. All these industries exploit the properties that clay can be molded into any shape and fired to dry without losing its form. A study was carried out on clay samples from eight sites in the north-eastern part of Peninsular Malaysia. The study was accomplished by using X-ray diffraction (XRD) technique. The x-ray diffraction spectra obtained enable the determination of the lattice spacing associated with the types of clay and nonclay minerals present in the samples. Results of the study shows that the major components of clay minerals present in all samples studied are kaolinite and illite. The presence of kaolinite is confirmed by firing test in which the kaolinite diffraction peaks disappeared upon heating the samples at 600 o C. The presence of non-clay minerals such as quartz, mica, feldspar and chlorite are also observed.

Matched MeSH terms: Potassium Compounds
Fulltext Two cases of pseudohyperkalemia that occurred after emergency splenectomy: what goes up, will come down

Tan, G.H., Nor Faezan, A.R., Hairol, A.O., Bong, J.J.

Journal of Surgical Academia, 2011;1(1):32-34.
MyJurnal

Pseudohyperkalemia is a spuriously high serum potassium measurement in a patient with no clinical evidence of hyperkalemia. It has been reported to occur in patients with leukocytosis and thrombocytosis. Only a few cases of pseudohyperkalemia have been reported in patients after splenectomy. Two cases of pseudohyperkalemia occurring after emergency splenectomy for abdominal trauma are presented to highlight their clinical presentation and sequalae. Consecutive patients who underwent emergency splenectomy for trauma and subsequently developed pseudohyperkalemia were monitored in Universiti Kebangsaan Malaysia Medical Centre for their clinical sequalae. Both the patients developed leukocytosis, thrombocytosis and high serum potassium level within 2-weeks of their splenectomies. They did not demonstrate any symptoms and signs of hyperkalemia. Their conditions resolved spontaneously without any specific treatment. Pseudohyperkalemia should be suspected in a similar clinical scenario to avoid unnecessary treatment that could lead to severe hypokalemia.

Matched MeSH terms: Potassium
Production and characterization of graphene from carbonaceous rice straw by cost-effect extraction

Uda MNA, Gopinath SCB, Hashim U, Halim NH, Parmin NA, Uda MNA, et al.

3 Biotech, 2021 May;11(5):205.
PMID: 33868892 DOI: 10.1007/s13205-021-02740-9

This paper describes the synthesis of graphene-based activated carbon from carbonaceous rice straw fly ash in an electrical furnace and the subsequent potassium hydroxide extraction. The produced graphene has a proper morphological structure; flakes and a rough surface can be observed. The average size of the graphene was defined as up to 2000 nm and clarification was provided by high-resolution microscopes (FESEM and FETEM). Crystallinity was confirmed by surface area electron diffraction. The chemical bonding from the graphene was clearly observed, with -C=C- and O-H stretching at peaks of 1644 cm-1 and 3435 cm-1, respectively. Impurities in the graphene were found using X-ray photoelectron spectroscopy and energy dispersive X-ray spectroscopy. The measured size, according to zeta-potential analysis, was 8722.2 ± 25 nm, and the average polydispersity index was 0.576. The stability of the mass reduction was analyzed by a thermogravimetric at 100 °C, with a final reduction of ~ 11%.

Matched MeSH terms: Potassium Compounds
Fulltext Nutritional Composition and Antioxidant Properties of Golden Lily and Chokanan Mango (Mangifera indica) Peels

Jing Wen Kok, Tengku Rozaina Tengku Mohamad, Tengku Rozaina Tengku Mohamad

UMT Journal of Undergraduate Research, 2020;2(3):35-44.
MyJurnal

Mango is one of the popular fruits in Malaysia and has been used in the jam, puree and drinks production. Production of food products using mango pulp has generated by-products such as peel and kernel. Disposal of these by-products will cause environmental pollution if not properly treated. Mango peel contains high nutritional composition and antioxidant properties and can be utilised as food ingredients. The objectives of this study are to determine the nutritional composition and antioxidant properties of the peels of two selected mango varieties, namely Golden Lily and Chokanan. Analysis of proximate composition, minerals, total phenolic compounds, carotenoids, and antioxidant activity (DPPH and ABTS) were carried out in this study. Results of the proximate analysis showed that the peels of both mango varieties were a good source of fibre, which were 14.45% for Golden Lily and 14.89% for Chokanan. The crude fat, crude protein, and total carbohydrate of Chokanan peel (2.62%, 4.67% and 57.74%, respectively) were higher than the Golden Lily peel (1.13%, 2.90% and 53.16%, respectively). Contrastingly, the moisture content of the Golden Lily peel (24.67%) was higher than the Chokanan peel (16.61%). Potassium was the main mineral found in both Golden Lily and Chokanan mango peels (8802.10 mg/kg and 8443.60 mg/kg, respectively). The total phenolic compounds in the peels of both mango varieties were not significantly different. The Chokanan peel contained a higher carotenoids content (35.26 µg/g) than the Golden Lily peel (15.03 µg/g). The ABTS value for Chokanan peel was higher (1406.00 μmol TE/g) than Golden Lily peel (1314.00 μmol TE/g). This study showed that Chokanan and Golden Lily mango peels have the potential to be utilised as ingredient in food products due to their high fibre content.

Matched MeSH terms: Potassium
Removal of free fatty acid (FFA) in crude palm oil (CPO) using potassium oxide/dolomite as an adsorbent: Optimization by Taguchi method

Nor Shafizah I, Irmawati R, Omar H, Yahaya M, Alia Aina A

Food Chem, 2022 Mar 30;373(Pt B):131668.
PMID: 34848088 DOI: 10.1016/j.foodchem.2021.131668

In this study, potassium oxide supported on dolomite adsorbent was used as an adsorbent for free fatty acids (FFAs) treatment in crude palm oil (CPO). The characteristics of the adsorbent were determined by TGA, XRD, SEM, BET and TPD-CO2. Taguchi method was utilized for experimental design and optimum condition determination. There were four parameters and three levels involved in this study: time (30, 60, 90 min), stirring rate (300, 500, 700 rpm), adsorbent dosage (1, 3, 5 wt%) and K2O concentration (5, 10, 15 wt%). The adsorbent had a larger pore size, higher basic strength, and more basic sites in greater efficiency (63%) in FFAs removal from CPO. The optimum conditions were at 30 min time, 700 rpm stirring rate, 5 wt% adsorbent dosage and 15 wt% K2O concentration. Taguchi method simplified determination of experimental parameters and minimized the operating costs.

Matched MeSH terms: Potassium Compounds
Thermoluminescence dosimetry properties and kinetic parameters of lithium potassium borate glass co-doped with titanium and magnesium oxides

Hashim S, Alajerami YS, Ramli AT, Ghoshal SK, Saleh MA, Abdul Kadir AB, et al.

Appl Radiat Isot, 2014 Sep;91:126-30.
PMID: 24929526 DOI: 10.1016/j.apradiso.2014.05.023

Lithium potassium borate (LKB) glasses co-doped with TiO2 and MgO were prepared using the melt quenching technique. The glasses were cut into transparent chips and exposed to gamma rays of (60)Co to study their thermoluminescence (TL) properties. The TL glow curve of the Ti-doped material featured a single prominent peak at 230 °C. Additional incorporation of MgO as a co-activator enhanced the TL intensity threefold. LKB:Ti,Mg is a low-Z material (Z(eff)=8.89) with slow signal fading. Its radiation sensitivity is 12 times lower that the sensitivity of TLD-100. The dose response is linear at doses up to 10(3) Gy. The trap parameters, such as the kinetics order, activation energy, and frequency factor, which are related to the glow peak, were determined using TolAnal software.

Matched MeSH terms: Potassium
Thermoluminescence properties of the Cu-doped lithium potassium borate glass

Aboud H, Wagiran H, Hussin R, Ali H, Alajerami Y, Saeed MA

Appl Radiat Isot, 2014 Aug;90:35-9.
PMID: 24681645 DOI: 10.1016/j.apradiso.2014.01.012

Characteristics of lithium potassium borate glasses with various copper concentrations are reported. The glasses were prepared by the melt quenching method and irradiated with photons to doses in the 0.5-4.0 Gy range. Glowing curves, dose response curves, reproducibility of the response, dose threshold, thermal fading and optical bleaching were studied.

Matched MeSH terms: Potassium
Fulltext A comparison of efficacy and safety of potassium-competitive acid blocker and proton pump inhibitor in gastric acid-related diseases: A systematic review and meta-analysis

Simadibrata DM, Syam AF, Lee YY

J Gastroenterol Hepatol, 2022 Dec;37(12):2217-2228.
PMID: 36181401 DOI: 10.1111/jgh.16017

BACKGROUND AND AIM: Potassium-competitive acid blocker (PCAB) is a recent alternative to proton pump inhibitor (PPI) for potent acid suppression. The current systematic review and meta-analysis aimed to compare the efficacy and safety of PCAB versus PPI in treating gastric acid-related diseases.
METHODS: We searched up to June 5, 2022, for randomized controlled trials of gastric acid-related diseases that included erosive esophagitis, symptomatic gastroesophageal reflux disease (GERD), peptic ulcers, and Helicobacter pylori infection. The pooled risk ratio (RR) was evaluated for the efficacy outcome and treatment-emergent adverse events (TEAEs) as the safety outcome. Sensitivity analyses were performed to test the robustness of the study findings.
RESULTS: Of the 710 screened studies, 19 studies including 7023 participants were analyzed. The RRs for the healing of erosive esophagitis with Vonoprazan versus PPI were 1.09 (95% confidence interval [CI] 1.03-1.14), 1.03 (95% CI 1.00-1.07), and 1.02 (95% CI 1.00-1.05) in Weeks 2, 4, and 8, respectively. There were no differences in the improvement of GERD symptoms and healing of gastric and duodenal ulcers between PCAB and PPI. The pooled eradication rates of H. pylori were significantly higher in Vonoprazan versus PPI first-line treatment (RR 1.13; 95% CI 1.04-1.22). The overall RR of TEAEs with Vonoprazan versus PPI was 1.08 (95% CI 0.89-1.31). Overall, the risk of bias was low to some concerns. Furthermore, sensitivity analyses confirmed the robustness of the study's conclusion.
CONCLUSION: Vonoprazan is superior to PPI in first-line H. pylori eradication and erosive esophagitis but non-inferior in other gastric acid-related diseases. Likewise, short-term safety is comparable in both treatment groups.

Matched MeSH terms: Potassium
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing

Mohamed EAR, Abdel-Rahman IM, Zaki MEA, Al-Khdhairawi A, Abdelhamid MM, Alqaisi AM, et al.

J Mol Model, 2023 Feb 20;29(3):70.
PMID: 36808314 DOI: 10.1007/s00894-023-05457-z

BACKGROUND: In November 2021, variant B.1.1.529 of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was identified by the World Health Organization (WHO) and designated Omicron. Omicron is characterized by a high number of mutations, thirty-two in total, making it more transmissible than the original virus. More than half of those mutations were found in the receptor-binding domain (RBD) that directly interacts with human angiotensin-converting enzyme 2 (ACE2). This study aimed to discover potent drugs against Omicron, which were previously repurposed for coronavirus disease 2019 (COVID-19). All repurposed anti-COVID-19 drugs were compiled from previous studies and tested against the RBD of SARS-CoV-2 Omicron.
METHODS: As a preliminary step, a molecular docking study was performed to investigate the potency of seventy-one compounds from four classes of inhibitors. The molecular characteristics of the best-performing five compounds were predicted by estimating the drug-likeness and drug score. Molecular dynamics simulations (MD) over 100 ns were performed to inspect the relative stability of the best compound within the Omicron receptor-binding site.
RESULTS: The current findings point out the crucial roles of Q493R, G496S, Q498R, N501Y, and Y505H in the RBD region of SARS-CoV-2 Omicron. Raltegravir, hesperidin, pyronaridine, and difloxacin achieved the highest drug scores compared with the other compounds in the four classes, with values of 81%, 57%, 18%, and 71%, respectively. The calculated results showed that raltegravir and hesperidin had high binding affinities and stabilities to Omicron with ΔGbinding of - 75.7304 ± 0.98324 and - 42.693536 ± 0.979056 kJ/mol, respectively. Further clinical studies should be performed for the two best compounds from this study.

Matched MeSH terms: Raltegravir Potassium

Filters

Please provide feedback to Administrator (afdal@afpm.org.my)

External Links