A5031131312- Computational Drug Discovery Methods
- Synthesis and biological activity
- Synthesis and Biological Evaluation
- Free Radicals and Antioxidants
- SARS-CoV-2 and COVID-19 Research
- Nonlinear Optical Materials Research
- Photochemistry and Electron Transfer Studies
- Metal complexes synthesis and properties
- Inorganic and Organometallic Chemistry
- Cancer therapeutics and mechanisms
- Carbon Nanotubes in Composites
- Synthesis and Characterization of Heterocyclic Compounds
- Pharmacological Effects of Natural Compounds
- Phytochemistry and Biological Activities
- Cholinesterase and Neurodegenerative Diseases
- Essential Oils and Antimicrobial Activity
- Bioactive Compounds and Antitumor Agents
- Traditional Chinese Medicine Analysis
- Organoselenium and organotellurium chemistry
- Morinda citrifolia extract uses
- Ferrocene Chemistry and Applications
- Photochromic and Fluorescence Chemistry
- Fullerene Chemistry and Applications
- Cytokine Signaling Pathways and Interactions
- COVID-19 Clinical Research Studies
Libyan International Medical University
2022-2025
University of Benghazi
2017-2025
University of Cape Town
2019-2024
Six compounds namely, tanshinone IIA (1), carnosic acid (2), rosmarinic (3), salvianolic B (4), baicalein (5), and glycyrrhetinic (6) were screened for their anti-SARS-CoV-2 activities against both the spike (S) main protease (Mpro) receptors using molecular docking studies. Molecular recommended superior affinities of (4) as common results from previously published computational articles. On other hand, actual tested in vitro plaque reduction assay to calculate IC50 values after measuring...
Drug repurposing is the most rapid and economic way nowadays to rapidly provide effective drugs for our pandemic coronavirus disease 2019 (COVID-19). It was a great debate about ARBs whether be stopped or continued patients using them especially at beginning of COVID-19 pandemic. In this study, we carried out virtual screening almost all members (nine) against main protease. Molecular docking as one important computational techniques performed in work. Interestingly, tested compounds showed...
The global breakout of COVID-19 and raised death toll has prompted scientists to develop novel drugs capable inhibiting SARS-CoV-2. Conducting studies on repurposing some FDA-approved glucocorticoids can be a promising prospective for finding treatment COVID-19. In addition, the use anti-inflammatory drugs, such as glucocorticoids, is pivotal step in critical cases COVID-19, they provoke an inflammatory cytokine storm, damaging lungs. this study, 22 were identified through silico (molecular...
The pharmacophoric features of the novel series 1,3,4-oxadiazole–oxoindole conjugates (IVa–g) as potential anti-SARS-CoV-2 agents based on reported M pro inhibitor (Ia) are presented.
In this article, we describe a set of subsequent five-steps chemical reactions to synthesize ferrocene derivative named 1-(5-(diphenylphosphaneyl)cyclopenta-1,3-dien-1-yl)ethyl)imino)-1,3-dihydroisobenzofuran-5-yl)methanol (compound 10). Structural characterization 10 and its intermediate products was also performed reported attest their formation. A molecular docking study propose the novel synthesized (10) as potential antitumor candidate targeting mitogen-activated protein (MAP) kinases...
In this article, 34 anticoagulant drugs were screened in silico against the main protease (Mpro) of SARS-CoV-2 using molecular docking tools. Idraparinux, fondaparinux, eptifibatide, heparin, and ticagrelor demonstrated highest binding affinities towards Mpro. A dynamics study at 200 ns was also carried out for most promising anticoagulants to provide insights into dynamic thermodynamic properties compounds. Moreover, a quantum mechanical conducted which helped us attest some findings....
Background: Drug repurposing is the fastest effective method to provide treatment for coronavirus disease (COVID-19). Drugs that targeting a closely related virus with similar genetic material such as hepatitis C (HCV) and more specifically viral protease would be an excellent choice. Methods: In this study, we carried out virtual screening fifteen anti HCV drugs against COVID-19 main using computational molecular docking techniques. Moreover, Velpatasvir (4) Sofosbuvir (13) were further...
Topoisomerase II (TOP-2) is a promising molecular target for cancer therapy. Numerous antibiotics could interact with biologically relevant macromolecules and provoke antitumor potential. Herein, docking studies were used to investigate the binding interactions of 138 against human topoisomerase II-DNA complex. Followed by MD simulations 200 ns MM-GBSA calculations. On other hand, activities most candidates investigated three cell lines using doxorubicin (DOX) as reference drug. Notably,...
A series of 12 S-substituted tetrahydrobenzothienopyrimidines were designed and synthesized based on the donepezil scaffold. All newly compounds evaluated for their acetylcholinesterase (AChE) inhibitory activity most active tested butyrylcholinesterase (BuChE) activity. Moreover, all effects against Aβ aggregation antioxidant using oxygen radical absorbance capacity method. Compounds 4b, 6b, 8b displayed prominent AChE action comparable to donepezil. Compound 6b showed greatest (IC50 = 0.07...
Lung cancer is a type of that begins in the lungs and one leading causes cancer-related deaths worldwide. Herein an attempt to explore relationship between properties indolone derivatives their anticancer activity was investigated, implementing silico approaches. Four with highest potential were selected evaluate pharmacological properties. The ADMET analysis revealed these compounds exhibited favourable drug-like properties, meeting nearly all key criteria required for therapeutic agents....
Herein, modifications to the previously reported BIBR1591 were conducted obtain bioisosteric candidates with improved activities. The % inhibition of newly afforded against telomerase target was investigated. Notably, 6f achieved superior (63.14%) compared BIBR1532 and (69.64 51.58%, respectively). In addition, 8a 8b showed comparable promising 58.65 55.57%, respectively, which recorded be frontier that BIBR1591. 6f, 8a, tested five cancer cell lines related lung liver subtypes. Moreover,...
In this article, emulsomes (EMLs) were fabricated to encapsulate the N-(5-nitrothiazol-2-yl)-carboxamido derivatives (3a-3g) in an attempt improve their biological availability and antiviral activity. Next, both cytotoxicity anti-SARS-CoV-2 activities of examined compounds loaded EMLs (F3a-g) assessed Vero E6 cells via MTT assay calculate CC50 inhibitory concentration 50 (IC50) values. The most potent 3e-loaded (F3e) elicited a selectivity index 18 with IC50 value 0.73 μg/mL. Moreover, F3e...
The heterocycle compounds, with their diverse functionalities, are particularly effective in inhibiting Janus kinases (JAKs). Therefore, it is crucial to identify the correlation between complex structures and biological activities for development of new drugs treatment rheumatoid arthritis (RA) cancer. In this study, a set 28 heterocyclic compounds selective JAK1 JAK3 was employed construct quantitative structure-activity relationship (QSAR) models using multiple linear regression (MLR)....
Alzheimer’s disease remains a global health challenge and an unmet need requiring innovative approaches to discover new drugs. The current study aimed investigate the inhibitory activity of Albizia lucidior procera leaves against acetylcholinesterase enzyme in vitro explore their chemical compositions. Metabolic profiling bioactive plant, A. lucidior, via UHPLC/MS/MS-based Molecular Networking highlighted richness its ethanolic extract with budmunchiamine alkaloids, fourteen alkaloids as...
Cancer is appraised as one of the predominant reasons for demise worldwide. Owing to continued resistance anti-topoisomerases, worldwide challenge discovery new drugs and maintenance their topoisomerase sensitivity. Therefore, main goal this work assess potential anti-cancer effect ethyl acetate extracts derived from different broth media endophytic Aspergillus terreus AArEF2 isolated Artemisia arboresscens L. versus HepG-2 MCF-7 cell lines estimate ability most potent cytotoxic extract...
Co-expression of the epidermal growth factor receptor (EGFR, also known as ErbB1) and human 2 (HER2) has been identified a diagnostic or prognostic sign in various tumors. Despite fact that lapatinib (EGFR/HER2 dual inhibitor) shown to be successful, many patients do not respond it develop resistance for variety reasons are still unclear. As result, new approaches inhibitory small molecules needed EGFR/HER2 inhibition. Herein, novel derivatives possessing 4-anilinoquinazoline imidazole...
Discoidin domain receptor 1 (DDR1) kinase has emerged as a promising target for cancer therapy, and selective DDR1 inhibitors have shown promise effective therapeutic candidates. Herein, we identified the first coumarin-based via repurposing of recent series carbonic anhydrase inhibitors. Among these, ureidocoumarins 3a, 3i, 3q showed best inhibitory activities. The m-trifluoromethoxy phenyl member potently inhibited with an IC50 191 nM, while it less activity against DDR2 (IC50 = 5080 nM)....
Donepezil-based rational design of N -substituted quinazoline tethered thioacetamide as potential acetylcholine esterase inhibitors for the treatment Alzheimer's disease.