Crystal structure, DFT, molecular docking and dynamics simulation studies of 4,4-dimethoxychalcone
| Autor: | M.V. Yashwanth Gowda, B.L. Vinay, N. Maitra, S.R. Kumaraswamy, N.K. Lokanath |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Current Chemistry Letters, Vol 12, Iss 3, Pp 567-576 (2023) |
| Druh dokumentu: | article |
| ISSN: | 1927-7296 1927-730X |
| DOI: | 10.5267/j.ccl.2023.2.006 |
| Popis: | In the current study, the compound 4,4-dimethoxychalcone (DMC) was structurally studied and analyzed by in silico approach against Mpro to investigate its inhibitory potential. The molecular structure of the compound was confirmed by the single crystal X-ray diffraction studies. The crystal structure packing is characterized by various hydrogen bonds, C-H…π and π…π stacking. Intermolecular interactions are quantified by Hirshfeld surface analysis and the electronic structure was optimized by DFT calculations; results are in agreement with the experimental studies. Further, DMC was virtually screened against SARS-CoV-2 main protease (PDB-ID: 6LU7) using molecular docking, and molecular dynamics (MD) simulations to identify its inhibitory potential. A significant binding affinity exists between DMC and Mpro with a -6.00 kcal/mol binding energy. A MD simulation of 30ns was carried out; the results predict DMC possessing strong binding affinity and hydrogen-bonding interactions within the active site during the simulation period. Therefore, based on the results of the current investigation, it can be inferred that a DMC molecule may be able to inhibit Mpro of COVID-19. |
| Databáze: | Directory of Open Access Journals |
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