İsmail Çeli̇k

Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors

Ulviye Acar Çevik, İsmail Çeli̇k, Ayşen Işık et al. · Journal of Biomolecular Structure and Dynamics · 2022 · 80 citations

Pharmacy, Oncology, Pharmacology +16

Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations

Mithun Rudrapal, İsmail Çeli̇k, Johra Khan et al. · Journal of King Saud University - Science · 2022 · 77 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

Synthesis, characterization, crystal structures, theoretical calculations and biological evaluations of novel substituted tacrine derivatives as cholinesterase and carbonic anhydrase enzymes inhibitors

Salih Ökten, Makbule Ekiz, Ümit M. Koçyiğit et al. · Journal of Molecular Structure · 2018 · 76 citations

Life Sciences, Medicinal Chemistry, Pharmacology +17

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations

Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković et al. · Journal of Molecular Liquids · 2021 · 69 citations

Natural Sciences, Chemistry, Medicinal Chemistry +10

Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2

Rohitash Yadav, Shazia Hasan, Sumit Kumar Mahato et al. · Journal of Molecular Liquids · 2021 · 68 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +15