| Role of structural and non-structural proteins and therapeutic targets of SARS-CoV-2 for COVID-19 R Yadav, JK Chaudhary, N Jain, PK Chaudhary, S Khanra, P Dhamija, ... Cells 10 (4), 821, 2021 | 512 | 2021 |
| In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to … R Rolta, R Yadav, D Salaria, S Trivedi, M Imran, A Sourirajan, DJ Baumler, ... Journal of Biomolecular Structure and Dynamics 39 (18), 7017-7034, 2021 | 112 | 2021 |
| Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations M Rudrapal, I Celik, J Khan, MA Ansari, MN Alomary, FA Alatawi, R Yadav, ... Journal of King Saud University-Science 34 (3), 101826, 2022 | 67 | 2022 |
| Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2 R Yadav, M Imran, P Dhamija, DK Chaurasia, S Handu Journal of Biomolecular Structure and Dynamics 39 (17), 6617-6632, 2021 | 67 | 2021 |
| Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2 R Yadav, M Imran, P Dhamija, K Suchal, S Handu Journal of Biomolecular Structure and Dynamics 39 (12), 4433-4448, 2020 | 66 | 2020 |
| Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations YS Mary, YS Mary, S Armaković, SJ Armaković, R Yadav, I Celik, P Mane, ... Journal of Molecular Liquids 335, 116192, 2021 | 56 | 2021 |
| Interactions of the receptor binding domain of SARS-CoV-2 variants with hACE2: Insights from molecular docking analysis and molecular dynamic simulation I Celik, R Yadav, Z Duzgun, S Albogami, AM El-Shehawi, R Idroes, ... Biology 10 (9), 880, 2021 | 48 | 2021 |
| 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 R Yadav, S Hasan, S Mahato, I Celik, YS Mary, A Kumar, P Dhamija, ... Journal of molecular liquids 342, 116942, 2021 | 42 | 2021 |
| Theoretical investigation on the reactive and interaction properties of sorafenib–DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation YS Mary, YS Mary, AS Rad, R Yadav, I Celik, S Sarala Journal of Molecular Liquids 330, 115652, 2021 | 42 | 2021 |
| Insights into COVID-19 vaccine development based on immunogenic structural proteins of SARS-CoV-2, host immune responses, and herd immunity JK Chaudhary, R Yadav, PK Chaudhary, A Maurya, N Kant, OA Rugaie, ... Cells 10 (11), 2949, 2021 | 36 | 2021 |
| Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents UA Çevik, I Celik, A Işık, RR Pillai, TE Tallei, R Yadav, Y Özkay, ... Journal of Molecular Structure 1252, 132095, 2022 | 35 | 2022 |
| Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages–reactivity, spectroscopic and SERS analysis JS Al-Otaibi, YS Mary, YS Mary, Z Ullah, R Yadav, N Gupta, DG Churchill Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 268, 120677, 2022 | 33 | 2022 |
| A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach S Lakhera, M Rana, K Devlal, I Celik, R Yadav Structural chemistry 33 (3), 703-719, 2022 | 28 | 2022 |
| Structural and reactivity studies of pravadoline–An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation JS Al-Otaibi, YS Mary, YS Mary, R Yadav Journal of Molecular Structure 1245, 131074, 2021 | 28 | 2021 |
| Docking of FDA Approved Drugs Targeting NSP-16, N- Protein and Main Protease of SARS-CoV-2 as Dual Inhibitors TSKP Rohitash Yadav, Ripu Daman Parihar*, Urvashi Dhiman, Puneet Dhamija ... Biointerface Research in Applied Chemistry 11 (3, 2021), 9848 - 9861, 2020 | 21 | 2020 |
| Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase ICRR Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković ... Journal of Biomolecular Structure and Dynamic, 2021 | 14* | 2021 |
| Rational design of novel potential EGFR inhibitors by 3D-QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetics studies K El Khatabi, R El-mernissi, Y Moukhliss, H Hajji, HM Rehman, R Yadav, ... Chemical Data Collections 39, 100851, 2022 | 12 | 2022 |
| DFT and MD investigations of the biomolecules of phenothiazine derivatives: Interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2 JS Al-Otaibi, YS Mary, S Mary, R Trivedi, B Chakraborty, R Yadav, I Celik, ... Journal of Biomolecular Structure and Dynamics 41 (10), 4522-4533, 2023 | 11 | 2023 |
| Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics … YS Mary, YS Mary, KS Resmi, S Sarala, R Yadav, I Celik Journal of Molecular Modeling, 2021 | 11 | 2021 |
| Investigation of reactive properties of an antiviral azatricyclo derivative–DFT, MD and docking simulations YS Mary, YS Mary, S Armaković, SJ Armaković, M Pakosinska-Parys, ... Journal of Molecular Structure 1230 (15 April 2021), 129937, 2021 | 10 | 2021 |
Puneet DhamijaAll India Institute of Medical Sciences, RishikeshE-mail megerősítve itt: aiimsrishikesh.edu.in