Publications
2024
Lead Optimization of BIBR1591 To Improve Its Telomerase Inhibitory Activity: Design and Synthesis of Novel Four Chemical Series with In Silico, In Vitro, and In Vivo Preclinical Assessments Here
Computational 3D Modeling-Based Identification of Inhibitors Targeting Cysteine Covalent Bond Catalysts for JAK3 and CYP3A4 Enzymes in the Treatment of Rheumatoid Arthritis Here
Revealing Innovative JAK1 and JAK3 Inhibitors: A Comprehensive Study Utilizing QSAR, 3D-Pharmacophore Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Here
Identification of Ureidocoumarin-Based Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors via Drug Repurposing Approach, Biological Evaluation, and In Silico Studies Here
Unsuccessful synthesis of individual 1,1-dinitroethene Here
2023
QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors. Here
Natural Products as Potential Inhibitors of FLT3 for Acute Myeloid Leukemia: HTVS, Docking, and Molecular Dynamic Simulation. Here
The non-ideality in binary aqueous systems contributed to the different abilities of solvent entities incorporated in the solvation shell of methylene blue. Here
Novel coumarin benzamides as potent and reversible monoamine oxidase-B inhibitors: Design, synthesis, and neuroprotective effects. Here
Investigating the superiority of chitosan/D-alpha-tocopheryl polyethylene glycol succinate binary coated bilosomes in promoting the cellular uptake and anti-SARS-CoV-2 activity of polyphenolic herbal drug candidate. Here
Investigating the promising SARS-CoV-2 main protease inhibitory activity of secoiridoids isolated from Jasminum humile; in silico and in virto assessments with structure-activity relationship. Here
In-silico evaluation, chemical reactivity, and covalent docking study of Various Quinazolines and pyridopyrimidines as Inhibitors for the epidermal growth factor receptor. Here.
Detection of Coronaviruses in Bats in Lebanon during 2020. Here
Experimental Design of D-α-tocopherol polyethylene glycol 1000 succinate Stabilized Bile Salt Based Nano-vesicles for Improved Cytotoxicity and Bioavailability of Colchicine Binding Site Inhibitor Candidates: In Vitro, In silico, and Pharmacokinetic Studies. Here
Development of new TAK-285 derivatives as potent EGFR/HER2 inhibitors possessing antiproliferative effects against 22RV1 and PC3 prostate carcinoma cell lines. Here
Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N-(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies. Here
Sterical index: a novel, simple tool for the interpretation of organic reaction mechanisms. Here
Design, synthesis, and biological evaluation of thienopyrimidine derivatives as multifunctional agents against Alzheimer's disease. Here
Investigating the Potential Anticancer Activities of Antibiotics as Topoisomerase II Inhibitors and DNA Intercalators: In Vitro, Molecular Docking, Molecular Dynamics, and SAR Studies. Here
Multitarget potential of phytochemicals from traditional medicinal tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as potential medicaments for cardiovascular disease: An in-silico approach. Here
2022
Design, Synthesis, Biological Evaluation, and Molecular Dynamics Studies of Novel Lapatinib Derivatives. Here
A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy. Here
Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two Albizia Spp., Molecular Docking and Dynamic Studies. Here
Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies. Here
Potential topoisomerases inhibitors from Asergillus terreus using virtual screening. Here
Design and Synthesis of Novel Benzoazoninone Derivatives as Potential CBSIs and Apoptotic Inducers: In Vitro, In Vivo, Molecular Docking, Molecular Dynamics, and SAR Studies. Here
Synthesis, Structural Characterization, DFT Calculations, Molecular Docking, and Molecular Dynamics Simulations of a Novel Ferrocene Derivative to Unravel its Potential Antitumor Activity. Here
In silico mutational analysis of ACE2 to check the susceptibility of lung cancer patients towards COVID-19. Here
Newly Synthesized Series of Oxoindole-Oxadiazole Conjugates as Potential Anti-SARS-CoV-2 Agents: In Silico and In Vitro Studies. Here
In vitro and computational insights revealing the potential inhibitory effect of Tanshinone IIA against influenza A virus. Here
Aqueous Solution Equilibria and Spectral Features of Copper Complexes with Tripeptides Containing Glycine or Sarcosine and Leucine or Phenylalanine. Here
2021
Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study. https://doi.org/10.1039/D0RA10674G
Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights. https://doi.org/10.1039/D1RA05268C
Quantum chemical modelling, synthesis, spectroscopic (FT-IR, excited States, UV–Vis) studies, FMO, QTAIM, NBO and NLO analyses of two new azo derivatives. https://doi.org/10.1016/j.molstruc.2021.130810
Two new dichroic dyes: Quantum chemical modelling, synthesis, optical properties and their application in polarizing films. https://doi.org/10.1016/j.molstruc.2021.130353
Molecular docking and dynamics simulations reveal the potential of anti-HCV drugs to inhibit COVID-19 main protease. https://dx.doi.org/10.34172/PS.2021.3
Flavonoid Content of The Libyan Onosma Cyrenaicum: Isolation, Identification, Electronic Chemical Reactivity, Drug Likeness, Docking, and MD Study. https://dx.doi.org/10.1080/07391102.2021.1897046
Bicyclo[1.1.1]Pentane as Phenyl Substituent in Atorvastatin Drug to improve Physicochemical Properties: Drug-likeness, DFT, Pharmacokinetics, Docking, and Molecular Dynamic Simulation.https://doi.org/10.1016/j.molstruc.2020.129628
DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease. https://doi.org/10.1016/j.molstruc.2020.129461
Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives. https://doi.org/10.2174/1570178617999200812133402
Antitumor and Antioxidant Activities of the New Synthesized Azomethine Derivatives: Experimental and Theoretical Investigations. https://doi.org/10.2174/1570178617666200319121649
2020
Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease.https://doi.org/10.1016/j.heliyon.2020.e05641
Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives. https://doi.org/10.1016/j.molstruc.2020.128799
Negative solvatochromic behavior and theoretical investigation on 2-amino-4-(4-(dimethyl amino)phenyl)buta-1,3-diene-1,1,3-tricarbonitrile. https://doi.org/10.1016/j.cdc.2020.100465
Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives. https://doi.org/10.1016/j.molstruc.2019.127352
Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study. https://doi.org/10.1007/s10450-019-00182-7
2019
Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations. https://doi.org/10.1134/S0036024419120203
Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations. DOI:10.14102/j.cnki.0254-5861.2011-2243
Optimization, Spectroscopic(FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives. DOI:10.14102/j.cnki.0254-5861.2011-2251
Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study. https://doi.org/10.1007/s00894-019-4006-7
Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study. https://doi.org/10.2174/1566524019666190226111823
Conformational analysis of N2F4 inside C60 and C80 Fullerenes. https://worldresearchersassociations.com/ChemSpecialMay2019/17.pdf
Adsorption Properties of the New Anti-cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO-LUMO Investigations. https://doi.org/10.1007/s10876-018-1460-9
2014 - 2018
Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations. https://doi.org/10.1016/j.molstruc.2018.01.005
Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of spectrum: Experimental and theoretical investigations. https://doi.org/10.1016/j.saa.2017.11.029
A DFT study of the effect of halogenation on the conformation of 1,4-dithiin and its S-oxide derivatives. http://revroum.lew.ro/wp-content/uploads/2018/04/Art%2005.pdf
4H-Quinolizin-4-one Derivatives: A Review. Here
Novel Pyrazole Derivatives From 3-Aminopyridine Diazonium Salt. Here
Conformational Behavior of N-methylhydroxyamine in Nanotube. Here
Two routes comparison for synthesis 5-aminopyrazole derivative. Here