Displaying publications 1 - 20 of 287 in total

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  1. Aldhaher A, Shahabipour F, Shaito A, Al-Assaf S, Elnour AAM, Sallam EB, et al.
    Heliyon, 2023 Jul;9(7):e17050.
    PMID: 37483767 DOI: 10.1016/j.heliyon.2023.e17050
    Repairing significant bone defects remains a critical challenge, raising the clinical demand to design novel bone biomaterials that incorporate osteogenic and angiogenic properties to support the regeneration of vascularized bone. Bioactive glass scaffolds can stimulate angiogenesis and osteogenesis. In addition, natural or synthetic polymers exhibit structural similarity with extracellular matrix (ECM) components and have superior biocompatibility and biodegradability. Thus, there is a need to prepare composite scaffolds of hydrogels for vascularized bone, which incorporate to improve the mechanical properties and bioactivity of natural polymers. In addition, those composites' 3-dimensional (3D) form offer regenerative benefits such as direct doping of the scaffold with ions. This review presents a comprehensive discussion of composite scaffolds incorporated with BaG, focusing on their effects on osteo-inductivity and angiogenic properties. Moreover, the adaptation of the ion-doped hydrogel composite scaffold into a 3D scaffold for the generation of vascularized bone tissue is exposed. Finally, we highlight the challenges and future of manufacturing such biomaterials.
  2. Abu Kasim NH, Madfa AA, Hamdi M, Rahbari GR
    Dent Mater J, 2011;30(6):869-80.
    PMID: 22123011 DOI: 10.4012/dmj.2010-161
    This study aimed to compare the biomechanical behaviour of functionally graded structured posts (FGSPs) and homogenous-type posts in simulated models of a maxillary central incisor. Two models of FGSPs consisting of a multilayer xTi-yHA composite design, where zirconia and alumina was added as the first layer for models A and B respectively were compared to homogenous zirconia post (model C) and a titanium post (model D). The amount of Ti and HA in the FGSP models was varied in gradations. 3D-FEA was performed on all models and stress distributions were investigated along the dental post. In addition, interface stresses between the posts and their surrounding structures were investigated under vertical, oblique, and horizontal loadings. Strain distribution along the post-dentine interface was also investigated. The results showed that FGSPs models, A and B demonstrated better stress distribution than models C and D, indicating that dental posts with multilayered structure dissipate localized and interfacial stress and strain more efficiently than homogenous-type posts.
  3. Lalarukh I, Al-Dhumri SA, Al-Ani LKT, Hussain R, Al Mutairi KA, Mansoora N, et al.
    Front Microbiol, 2022;13:813415.
    PMID: 35801109 DOI: 10.3389/fmicb.2022.813415
    Less nutrient availability and drought stress are some serious concerns of agriculture. Both biotic and abiotic stress factors have the potential to limit crop productivity. However, several organic extracts obtained from moringa leaves may induce immunity in plants under nutritional and drought stress for increasing their survival. Additionally, some rhizobacterial strains have the ability to enhance root growth for better nutrient and water uptake in stress conditions. To cover the knowledge gap on the interactive effects of beneficial rhizobacteria and moringa leaf extracts (MLEs), this study was conducted. The aim of this experimental study was to investigate the effectiveness of sole and combined use of rhizobacteria and MLEs against nutritional and drought stress in wheat. Nitrogen-fixing bacteria Pseudomonas aeruginosa (Pa) (108 CFU ml-1) was inoculated to wheat plants with and without foliar-applied MLEs at two different concentrations (MLE 1 = 1:15 v/v and MLE 2 = 1:30 v/v) twice at 25 and 35 days after seed sowing (50 ml per plant) after the establishment of drought stress. Results revealed that Pa + MLE 2 significantly increased fresh weight (FW), dry weight (DW), lengths of roots and shoot and photosynthetic contents of wheat. A significant enhancement in total soluble sugars, total soluble proteins, calcium, potassium, phosphate, and nitrate contents validated the efficacious effect of Pa + MLE 2 over control-treated plants. Significant decrease in sodium, proline, glycine betaine, electrolyte leakage, malondialdehyde, hydrogen peroxide, superoxide dismutase (SOD), and peroxide (POD) concentrations in wheat cultivated under drought stress conditions also represents the imperative role of Pa + MLE 2 over control. In conclusion, Pa + MLE 2 can alleviate nutritional stress and drought effects in wheat. More research in this field is required to proclaim Pa + MLE 2 as the most effective amendment against drought stress in distinct agroecological zones, different soil types, and contrasting wheat cultivars worldwide.
  4. Al-Amiery AA, Kadhum AAH, Mohamad AB, Junaedi S
    Materials (Basel), 2013 Apr 02;6(4):1420-1431.
    PMID: 28809218 DOI: 10.3390/ma6041420
    2-(1-methyl-4-((E)-(2-methylbenzylidene)amino)-2-phenyl-1H-pyrazol-3(2H)-ylidene)-hydrazineecarbothioamide (HCB) was synthesized as a corrosion inhibitor from the reaction of 4-aminoantipyrine, thiosemicarbazide and 2-methylbenzaldehyde. The corrosion inhibitory effects of HCB on mild steel in 1.0 M HCl were investigated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). The results showed that HCB inhibited mild steel corrosion in acidic solution and inhibition efficiency increased with an increase in the concentration of the inhibitor. The inhibition efficiency was up to 96.5% at 5.0 mM. Changes in the impedance parameters suggested that HCB adsorbed on the surface of mild steel, leading to the formation of a protective film. The novel corrosion inhibitor synthesized in the present study was characterized using Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR) spectral data.
  5. Al-Dabbagh MM, Salim N, Himmat M, Ahmed A, Saeed F
    Molecules, 2015;20(10):18107-27.
    PMID: 26445039 DOI: 10.3390/molecules201018107
    One of the most widely-used techniques for ligand-based virtual screening is similarity searching. This study adopted the concepts of quantum mechanics to present as state-of-the-art similarity method of molecules inspired from quantum theory. The representation of molecular compounds in mathematical quantum space plays a vital role in the development of quantum-based similarity approach. One of the key concepts of quantum theory is the use of complex numbers. Hence, this study proposed three various techniques to embed and to re-represent the molecular compounds to correspond with complex numbers format. The quantum-based similarity method that developed in this study depending on complex pure Hilbert space of molecules called Standard Quantum-Based (SQB). The recall of retrieved active molecules were at top 1% and top 5%, and significant test is used to evaluate our proposed methods. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints. Simulated virtual screening experiment show that the effectiveness of SQB method was significantly increased due to the role of representational power of molecular compounds in complex numbers forms compared to Tanimoto benchmark similarity measure.
  6. Hayat A, Sohail M, Anwar U, Taha TA, Qazi HIA, Amina, et al.
    Chem Rec, 2023 Jan;23(1):e202200143.
    PMID: 36285706 DOI: 10.1002/tcr.202200143
    The increasing demand for searching highly efficient and robust technologies in the context of sustainable energy production totally rely onto the cost-effective energy efficient production technologies. Solar power technology in this regard will perceived to be extensively employed in a variety of ways in the future ahead, in terms of the combustion of petroleum-based pollutants, CO2 reduction, heterogeneous photocatalysis, as well as the formation of unlimited and sustainable hydrogen gas production. Semiconductor-based photocatalysis is regarded as potentially sustainable solution in this context. g-C3 N4 is classified as non-metallic semiconductor to overcome this energy demand and enviromental challenges, because of its superior electronic configuration, which has a median band energy of around 2.7 eV, strong photocatalytic stability, and higher light performance. The photocatalytic performance of g-C3 N4 is perceived to be inadequate, owing to its small surface area along with high rate of charge recombination. However, various synthetic strategies were applied in order to incorporate g-C3 N4 with different guest materials to increase photocatalytic performance. After these fabrication approaches, the photocatalytic activity was enhanced owing to generation of photoinduced electrons and holes, by improving light absorption ability, and boosting surface area, which provides more space for photocatalytic reaction. In this review, various metals, non-metals, metals oxide, sulfides, and ferrites have been integrated with g-C3 N4 to form mono, bimetallic, heterojunction, Z-scheme, and S-scheme-based materials for boosting performance. Also, different varieties of g-C3 N4 were utilized for different aspects of photocatalytic application i. e., water reduction, water oxidation, CO2 reduction, and photodegradation of dye pollutants, etc. As a consequence, we have assembled a summary of the latest g-C3 N4 based materials, their uses in solar energy adaption, and proper management of the environment. This research will further well explain the detail of the mechanism of all these photocatalytic processes for the next steps, as well as the age number of new insights in order to overcome the current challenges.
  7. Emon EI, Islam AM, Sobayel MK, Islam S, Akhtaruzzaman M, Amin N, et al.
    Heliyon, 2023 Mar;9(3):e14438.
    PMID: 36950573 DOI: 10.1016/j.heliyon.2023.e14438
    Transition metal di-chalcogenides (TMCDs)-Tungsten disulfide (WS2) exhibit excellent optoelectronic properties such as suitable bandgap, high absorption coefficient, good conductivity, high carrier mobility, etc. to be used as a photovoltaic material for thin-film solar cells. In the present work, we have replaced the traditional buffer CdS and ITO/ZnO window layer in CdTe solar cells with the non-toxic, earth-abundant WS2 buffer and SnO2 window layer, respectively. The SCAPS-1D solar simulator is used to investigate the potentiality of WS2 as buffer material in CdTe solar cells. This numerical study provides a comparison of the performances between the proposed structure: SnO2/WS2/CdTe/Au and the baseline structure: ITO/ZnO/CdS/CdTe/Au. The impacts of the charge carrier generation rate, spectral response, current-voltage characteristics, bulk defect density, defect density at buffer/absorber interface, operating temperature, and capacitance-voltage characteristics on the solar cell performance parameters have also been analyzed. The tolerance level of defect density in WS2 bulk and WS2/CdTe interface are found to be 1017 cm-3 and 1012 cm-3, respectively. The temperature study reveals the poor structural robustness and thermal stability of the proposed cell. The conversion efficiency of the proposed cell has found to be 20.55% at the optimized device structure. Nevertheles, these findings may provide an insight to fabricate viable, environment friendly, and inexpensive CdTe thin-film solar cells.
  8. Wang K, Goldenberg A, Dorison CA, Miller JK, Uusberg A, Lerner JS, et al.
    Nat Hum Behav, 2021 Aug;5(8):1089-1110.
    PMID: 34341554 DOI: 10.1038/s41562-021-01173-x
    The COVID-19 pandemic has increased negative emotions and decreased positive emotions globally. Left unchecked, these emotional changes might have a wide array of adverse impacts. To reduce negative emotions and increase positive emotions, we tested the effectiveness of reappraisal, an emotion-regulation strategy that modifies how one thinks about a situation. Participants from 87 countries and regions (n = 21,644) were randomly assigned to one of two brief reappraisal interventions (reconstrual or repurposing) or one of two control conditions (active or passive). Results revealed that both reappraisal interventions (vesus both control conditions) consistently reduced negative emotions and increased positive emotions across different measures. Reconstrual and repurposing interventions had similar effects. Importantly, planned exploratory analyses indicated that reappraisal interventions did not reduce intentions to practice preventive health behaviours. The findings demonstrate the viability of creating scalable, low-cost interventions for use around the world. PROTOCOL REGISTRATION: The stage 1 protocol for this Registered Report was accepted in principle on 12 May 2020. The protocol, as accepted by the journal, can be found at https://doi.org/10.6084/m9.figshare.c.4878591.v1.
  9. Alavi J, Ewees AA, Ansari S, Shahid S, Yaseen ZM
    PMID: 34741267 DOI: 10.1007/s11356-021-17190-2
    Accurate prediction of inlet chemical oxygen demand (COD) is vital for better planning and management of wastewater treatment plants. The COD values at the inlet follow a complex nonstationary pattern, making its prediction challenging. This study compared the performance of several novel machine learning models developed through hybridizing kernel-based extreme learning machines (KELMs) with intelligent optimization algorithms for the reliable prediction of real-time COD values. The combined time-series learning method and consumer behaviours, estimated from water-use data (hour/day), were used as the supplementary inputs of the hybrid KELM models. Comparison of model performances for different input combinations revealed the best performance using up to 2-day lag values of COD with the other wastewater properties. The results also showed the best performance of the KELM-salp swarm algorithm (SSA) model among all the hybrid models with a minimum root mean square error of 0.058 and mean absolute error of 0.044.
  10. Ahmed, M., Huq, M.S., Ibrahim, B.S.K.K., Ahmed, A.
    Movement Health & Exercise, 2018;7(1):211-223.
    MyJurnal
    Functional Electrical Stimulation (FES) can be used to revive movement
    functions of the human body to a certain degree which was lost due to
    occurrences of the nervous system disorders resulting from accidents or
    diseases. It can also be employed for gait rehabilitation as well as therapy.
    Control systems could be employed to improve on the FES-induced motion,
    and the closed-loop was targeted due to its advantages. Based on the papers
    reviewed, studies have shown that the linear control schemes are popular for
    movement restoration in the lower limb, but mostly for continuous standing
    contributing to mainly the stance phase. Therefore, a myriad of limitations
    was observed which include: the need for using improved sensors, re-tuning
    for every subject, tests conducted using patient with more straightforward
    ailments, complexity in implementation and most importantly is the issue of
    stability. The swing phase of gait movement and the full walking motion have
    more complex dynamics and coupled with the nature of the plant (human with
    nervous system disorder and the neuromuscular structure) could render the
    linear control method obsolete or unsuitable. Hence, there is a need to
    investigate other techniques such as the nonlinear and intelligent control
    methods.
  11. Tumasyan A, Adam W, Andrejkovic JW, Bergauer T, Chatterjee S, Damanakis K, et al.
    Eur Phys J C Part Fields, 2023;83(10):933.
    PMID: 37855556 DOI: 10.1140/epjc/s10052-023-11952-7
    A search for decays to invisible particles of Higgs bosons produced in association with a top-antitop quark pair or a vector boson, which both decay to a fully hadronic final state, has been performed using proton-proton collision data collected at s=13TeV by the CMS experiment at the LHC, corresponding to an integrated luminosity of 138fb-1. The 95% confidence level upper limit set on the branching fraction of the 125GeV Higgs boson to invisible particles, B(H→inv), is 0.54 (0.39 expected), assuming standard model production cross sections. The results of this analysis are combined with previous B(H→inv) searches carried out at s=7, 8, and 13TeV in complementary production modes. The combined upper limit at 95% confidence level on B(H→inv) is 0.15 (0.08 expected).
  12. Abdul KareemMeera Mohaideen, Riaz Ahmed A., Hasnan Jaafar, Murali
    MyJurnal
    Introduction: In Malaysia, about 800 children are diagnosed with cancer, a globally a dreadful disease, each year, and osteosarcoma accounts for approximately 3% of such cancer. The early detection of the type and extent of bone cancer is important for effective management through surgery. But, the presence of soft tissue edema around a neoplasm can interfere with accurate local tumor staging and subsequent surgical planning. However very scanty research is done on this; none of the past studies focused specifically on the incidence and quantity of extraosseous edema and its impact. Our interdisciplinary retrospective study with objectives to study the presence of soft tissue edema adjacent to the tumors in the extremities, characterize their pattern and distribution involved 82 patients of wide range of age attending the Hospital Universiti Sains Malaysia with a histologically proven tumor or tumor-like lesion of bone. Methods: This paper emphasizes avoiding misinterpretation of such edema and subsequent over-staging of musculoskeletal tumor. We exclusively used 1T-Magnetic Resonance Imaging due to its excellent resolution. All cases were imaged (T1W, T2W, T1W fat suppressed Gadolinium enhanced, and STIR images) by using 1.5 Tesla MRI unit. STIR images permit study of larger volume of abnormal tissue than spin echo images. Results: Peritumoral edema in 5 cases, Paratumoral edema in 11 patients and mixed type in 45 cases were found including 10 benign tumors. Overall, 5 malignant lesions did not show any sift tissue edema! All the data were analyzed and interpretation and charecterisation of the edema was done by an experienced radiologist. The findings were correlated with histopathology examination results. Conclusion: In conclusion, accurate definition of the local extent of a bone tumor and exploration of soft tissue edema is required to maximize the success of diagnostic work-up and staging prior to biopsy and subsequent interventions while minimizing the amount of tissue removed.
  13. Tham KW, Ahmed A, Boonyavarakul A, Garcia MM, Guajardo M, Hanipah ZN, et al.
    Clin Obes, 2024 Feb 08.
    PMID: 38332544 DOI: 10.1111/cob.12644
    To identify perceptions and attitudes among people with obesity (PwO) and healthcare professionals (HCPs) toward obesity and its management in nine Asia-Pacific (APAC) countries, a cross-sectional online survey was conducted among adult PwO with self-reported body mass index of ≥25 kg/m2 (≥27 kg/m2 , Singapore), and HCPs involved in direct patient care. In total, 10 429 PwO and 1901 HCPs completed the survey. Most PwO (68%) and HCPs (84%) agreed that obesity is a disease; however, a significant proportion of PwO (63%) and HCPs (41%) believed weight loss was the complete responsibility of PwO and only 43% of PwO discussed weight with an HCP in the prior 5 years. Most respondents acknowledged that weight loss would be extremely beneficial to PwO's overall health (PwO 76%, HCPs 85%), although nearly half (45%) of PwO misperceived themselves as overweight or of normal weight. Obesity was perceived by PwO (58%) and HCPs (53%) to negatively impact PwO forming romantic relationships. HCPs cited PwOs' lack of interest (41%) and poor motivation (37%) to lose weight as top reasons for not discussing weight. Most PwO (65%) preferred lifestyle changes over medications to lose weight. PwO and HCPs agreed that lack of exercise and unhealthy eating habits were the major barriers to weight loss. Our data highlights a discordance between the understanding of obesity as a disease and the actual behaviour and preferred approaches to manage it among PwO and HCPs. The study addresses a need to align these gaps to deliver optimal care for PwO.
  14. Reza MS, Ahmed A, Caesarendra W, Abu Bakar MS, Shams S, Saidur R, et al.
    Bioengineering (Basel), 2019 Apr 16;6(2).
    PMID: 30995765 DOI: 10.3390/bioengineering6020033
    To evaluate the possibilities for biofuel and bioenergy production Acacia Holosericea, which is an invasive plant available in Brunei Darussalam, was investigated. Proximate analysis of Acacia Holosericea shows that the moisture content, volatile matters, fixed carbon, and ash contents were 9.56%, 65.12%, 21.21%, and 3.91%, respectively. Ultimate analysis shows carbon, hydrogen, and nitrogen as 44.03%, 5.67%, and 0.25%, respectively. The thermogravimetric analysis (TGA) results have shown that maximum weight loss occurred for this biomass at 357 °C for pyrolysis and 287 °C for combustion conditions. Low moisture content (<10%), high hydrogen content, and higher heating value (about 18.13 MJ/kg) makes this species a potential biomass. The production of bio-char, bio-oil, and biogas from Acacia Holosericea was found 34.45%, 32.56%, 33.09% for 500 °C with a heating rate 5 °C/min and 25.81%, 37.61%, 36.58% with a heating rate 10 °C/min, respectively, in this research. From Fourier transform infrared (FTIR) spectroscopy it was shown that a strong C-H, C-O, and C=C bond exists in the bio-char of the sample.
  15. Himmat M, Salim N, Al-Dabbagh MM, Saeed F, Ahmed A
    Molecules, 2016 Apr 13;21(4):476.
    PMID: 27089312 DOI: 10.3390/molecules21040476
    Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as most often these similarity methods give good results in document retrieval and can achieve good results in virtual screening. In this work, we propose a similarity measure for ligand-based virtual screening, which has been derived from a text processing similarity measure. It has been adopted to be suitable for virtual screening; we called this proposed measure the Adapted Similarity Measure of Text Processing (ASMTP). For evaluating and testing the proposed ASMTP we conducted several experiments on two different benchmark datasets: the Maximum Unbiased Validation (MUV) and the MDL Drug Data Report (MDDR). The experiments have been conducted by choosing 10 reference structures from each class randomly as queries and evaluate them in the recall of cut-offs at 1% and 5%. The overall obtained results are compared with some similarity methods including the Tanimoto coefficient, which are considered to be the conventional and standard similarity coefficients for fingerprint-based similarity calculations. The achieved results show that the performance of ligand-based virtual screening is better and outperforms the Tanimoto coefficients and other methods.
  16. Siddiqui A, Ahmed A, Tanveer M, Saqlain M, Kow CS, Hasan SS
    Vaccine, 2021 08 31;39(37):5251-5253.
    PMID: 34364719 DOI: 10.1016/j.vaccine.2021.07.072
  17. Alkarkhi AF, Ismail N, Ahmed A, Easa Am
    Environ Monit Assess, 2009 Jun;153(1-4):179-85.
    PMID: 18504644 DOI: 10.1007/s10661-008-0347-x
    Statistical analysis of heavy metal concentrations in sediment was studied to understand the interrelationship between different parameters and also to identify probable source component in order to explain the pollution status of selected estuaries. Concentrations of heavy metals (Cu, Zn, Cd, Fe, Pb, Cr, Hg and Mn) were analyzed in sediments from Juru and Jejawi Estuaries in Malaysia with ten sampling points of each estuary. The results of multivariate statistical techniques showed that the two regions have different characteristics in terms of heavy metals selected and indicates that each region receives pollution from different sources. The results also showed that Fe, Mn, Cd, Hg, and Cu are responsible for large spatial variations explaining 51.15% of the total variance, whilst Zn and Pb explain only 18.93 of the total variance. This study illustrates the usefulness of multivariate statistical techniques for evaluation and interpretation of large complex data sets to get better information about the heavy metal concentrations and design of monitoring network.
  18. Almaimani G, Jabbar AAJ, Ibrahim IAA, Alzahrani AR, Bamagous GA, Almaimani RA, et al.
    Environ Sci Pollut Res Int, 2024 Jan;31(3):4439-4452.
    PMID: 38103135 DOI: 10.1007/s11356-023-31349-z
    Herbal medicine is one of the most common fields explored for combating colon cancers, and Pimpinella anisum L. seeds (PAS) have been utilized widely as medicinal agents because of their increased essential oil (trans-anethole) contents. In this essence, our study investigates the toxic effect and chemoprotective potentials of PAS against azoxymethane (AOM)-induced colon cancer in rats. The toxicity trial for PAS conducted by clustering fifteen rats into three groups (five rats each): A, normal control had 10% Tween 20; B, ingested with 2 g/kg PAS; and C, supplemented with 4 g/kg PAS. The in vivo cancer trial was performed by using 30 rats (Sprague-Dawley) that were randomly adapted in five steel cages (six rats each): group A, normal controls received two subcutaneous injections of normal saline 0.09% and ingested orally 10% Tween 20; groups B-E, rats received two injections of 15 mg/kg of azoxymethane (AOM) subcutaneously in 2 weeks and treated orally with 10% Tween 20 (group B) or intraperitoneal injection of 5-fluorouracil (35 mg/kg) (group C), or orally given 200 mg/kg PAS (group D) and 400 mg/kg PAS (group E) for 8 weeks. After the scarification of rats, the colon tissues were dissected for gross and histopathological evaluations. The acute toxicity trial showed the absence of any toxic signs in rats even after 14 days of ingesting 4 g/kg of PAS. The chemoprotective experiment revealed significant inhibitory potentials (65.93%) of PAS (400 mg/kg) against aberrant crypto foci incidence that could be correlated with its positive modulation of the immunohistochemically proteins represented by a significant up-regulation of the Bax protein and a decrease of the Bcl-2 protein expressions in colon tissues. Furthermore, PAS-treated rats had notably lower oxidative stress in colon tissues evidenced by decreased MDA levels and increased antiradical defense enzymes (SOD, CAT, and GPx). The outcomes suggest 400 mg/kg PAS as a viable additive for the development of potential pharmaceuticals against colorectal cancer.
  19. Al-Amiery AA, Kadhum AA, Mohamad AB
    Molecules, 2012;17(5):5713-23.
    PMID: 22628043 DOI: 10.3390/molecules17055713
    Newly synthesized coumarins 4-((5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)-methoxy)-2H-chromen-2-one and 4-((5-(phenylamino)-1,3,4-thiadiazol-2-yl)-methoxy)-2H-chromen-2-one were tested against selected types of fungi and showed significant activities. DFT calculations of the synthesized coumarins were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
  20. Al-Amiery AA, Kadhum AA, Mohamad AB
    Bioinorg Chem Appl, 2012;2012:795812.
    PMID: 22400016 DOI: 10.1155/2012/795812
    Metal complexes of (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide (L) with Cu(II), Co(II), and Ni(II) chlorides were tested against selected types of fungi and were found to have significant antifungal activities. The free-radical-scavenging ability of the metal complexes was determined by their interaction with the stable free radical 2,2''-diphenyl-1-picrylhydrazyl, and all the compounds showed encouraging antioxidant activities. DFT calculations of the Cu complex were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
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