| Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights D Elebeedy, WF Elkhatib, A Kandeil, A Ghanem, O Kutkat, R Alnajjar, ... RSC advances 11 (47), 29267-29286, 2021 | 101 | 2021 |
| Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease R Alnajjar, A Mostafa, A Kandeil, AA Al-Karmalawy Heliyon 6 (12), 2020 | 98 | 2020 |
| Adsorption properties of the molecule resveratrol on CNT (8, 0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP … M Sheikhi, S Shahab, M Khaleghian, FH Hajikolaee, I Balakhanava, ... Journal of Molecular Structure 1160, 479-487, 2018 | 76 | 2018 |
| Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study AA Elmaaty, R Alnajjar, MIA Hamed, M Khattab, MM Khalifa, ... RSC advances 11 (17), 10027-10042, 2021 | 65 | 2021 |
| Molecular docking and dynamics simulations reveal the potential of anti-HCV drugs to inhibit COVID-19 main protease AA Al-Karmalawy, R Alnajjar, M Dahab, A Metwaly, I Eissa Pharmaceutical Sciences 27 (Covid-19), S109-S121, 2021 | 61 | 2021 |
| In vitro and computational insights revealing the potential inhibitory effect of Tanshinone IIA against influenza A virus D Elebeedy, I Badawy, AA Elmaaty, MM Saleh, A Kandeil, A Ghanem, ... Computers in biology and medicine 141, 105149, 2022 | 50 | 2022 |
| Newly synthesized series of oxoindole–oxadiazole conjugates as potential anti-SARS-CoV-2 agents: In silico and in vitro studies RM El-Masry, AA Al-Karmalawy, R Alnajjar, SH Mahmoud, A Mostafa, ... New Journal of Chemistry 46 (11), 5078-5090, 2022 | 44 | 2022 |
| Design, synthesis, and biological evaluation of thienopyrimidine derivatives as multifunctional agents against Alzheimer's disease KI Eissa, MM Kamel, LW Mohamed, AS Doghish, R Alnajjar, ... Drug Development Research 84 (5), 937-961, 2023 | 41 | 2023 |
| Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential … MM Hammoud, M Khattab, M Abdel-Motaal, J Van der Eycken, R Alnajjar, ... Journal of Biomolecular Structure and Dynamics 41 (11), 5199-5216, 2023 | 39 | 2023 |
| 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 … M Sheikhi, S Shahab, R Alnajjar, M Ahmadianarog Journal of Cluster Science 30, 83-96, 2019 | 35 | 2019 |
| Design and synthesis of novel benzoazoninone derivatives as potential CBSIs and apoptotic inducers: in vitro, in vivo, molecular docking, molecular dynamics, and SAR studies MM Hammouda, AA Elmaaty, MS Nafie, M Abdel-Motaal, NS Mohamed, ... Bioorganic Chemistry 127, 105995, 2022 | 29 | 2022 |
| Bicyclo [1.1. 1] Pentane as phenyl substituent in atorvastatin drug to improve physicochemical properties: drug-likeness, DFT, pharmacokinetics, docking, and molecular dynamic … R Alnajjar, N Mohamed, N Kawafi Journal of Molecular Structure 1230, 129628, 2021 | 28 | 2021 |
| Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of spectrum: Experimental and theoretical investigations H Yahyaei, S Shahab, M Sheikhi, L Filippovich, HA Almodarresiyeh, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 192, 343-360, 2018 | 22 | 2018 |
| Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies A Abo Elmaaty, WM Eldehna, M Khattab, O Kutkat, R Alnajjar, ... International Journal of Molecular Sciences 23 (20), 12235, 2022 | 19 | 2022 |
| Investigation of adsorption tyrphostin AG528 anticancer drug upon the CNT (6, 6-6) nanotube: a DFT study M Sheikhi, S Shahab, R Alnajjar, M Ahmadianarog, S Kaviani Current Molecular Medicine 19 (2), 91-104, 2019 | 17 | 2019 |
| DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease S Shahab, M Sheikhi, R Alnajjar, S Al Saud, M Khancheuski, A Strogova Journal of molecular structure 1228, 129461, 2021 | 15 | 2021 |
| Competition between [2+ 1]-and [4+ 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study RA Alnajjar, R Jasiński Journal of Molecular Modeling 25 (6), 157, 2019 | 14 | 2019 |
| Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics … F Farouk, AA Elmaaty, A Elkamhawy, HO Tawfik, R Alnajjar, ... Journal of Enzyme Inhibition and Medicinal Chemistry 38 (1), 2171029, 2023 | 13 | 2023 |
| Optimization, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO analyses and electronic properties of two new pyrimidine derivatives S Shahab, M Sheikhi, L Filippovich, Z Ignatovich, A Muravsky, R Alnajjar, ... Chin J Struct Chem 38, 1615-1639, 2019 | 13 | 2019 |
| Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two Albizia spp., Molecular Docking and Dynamic Studies ME Hussein, OG Mohamed, AM El-Fishawy, HI El-Askary, AA Hamed, ... Plants 11 (23), 3286, 2022 | 9 | 2022 |
Ahmed A. Al-KarmalawyAssociate Professor of Medicinal Chemistry, Ahram Canadian UniversityVerified email at acu.edu.eg
