Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents
Open Access
- 31 March 2020
- journal article
- Published by European Journal of Chemistry in European Journal of Chemistry
- Vol. 11 (1), 30-36
- https://doi.org/10.5155/eurjchem.11.1.30-36.1955
Abstract
A virtual docking simulation study was performed on thirty-five newly discovered compounds of N-(2-phenoxy) ethyl imidazo[1,2-a] pyridine-3-carboxamide (IPA), to explore their theoretical binding energy and pose with the active sites of the Mycobacterium tuberculosis target (DNA gyrase). The chemical structures of the compounds were drawn correctly with ChemDraw Ultra software, and then geometrically optimized at DFT level of theory with Spartan 14 software package. Consequently, the docking analysis was carried out using Molegro Virtual Docker (MVD). Five complexes (Complex 5, 24, 25, 33 and 35) with high binding energy were selected to examine their binding pose with the active sites of the protein. The docking results suggested a good MolDock score (≥ -90 kcal/mol) and Protein-Ligand ANT System (PLANTS) score (≥ -60 kcal/mol) which depicted that the compounds can efficiently bind with the active sites of the target. However, compound 5 has the best binding pose with the MolDock score of -140.476 kcal/mol which formed three hydrogen bond interactions with the Gln 538, Ala 531, and Ala 533 amino acid residues. This research gives a firsthand theoretical knowledge to improve the binding efficiency of these compounds with the target.Keywords
This publication has 18 references indexed in Scilit:
- Governance of tuberculosis control programme in NigeriaInfectious Diseases of Poverty, 2019
- Design, synthesis and biological activity of N-(2-phenoxy)ethyl imidazo[1,2-a]pyridine-3-carboxamides as new antitubercular agentsEuropean Journal of Medicinal Chemistry, 2019
- Drug-resistance inMycobacterium tuberculosis: where we standMedChemComm, 2019
- INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINEThe Journal of Engineering and Exact Sciences, 2019
- In-silico modelling studies on some C14-urea-tetrandrine derivatives as potent anti-cancer agents against prostate (PC3) cell lineJournal of King Saud University - Science, 2019
- The Immune Escape Mechanisms of Mycobacterium TuberculosisInternational Journal of Molecular Sciences, 2019
- A Molecular Docking Study of N-Ferrocenylmethylnitroanilines as Potential Anticancer DrugsInternational Journal of Pharmacology, Phytochemistry and Ethnomedicine, 2016
- Advances in methods and algorithms in a modern quantum chemistry program packagePhysical Chemistry Chemical Physics, 2006
- MolDock: A New Technique for High-Accuracy Molecular DockingJournal of Medicinal Chemistry, 2006
- ChemDraw Ultra 9.0. CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www. cambridgesoft.com. See Web site for pricing options.Journal of the American Chemical Society, 2005