Theoretical investigation of a few selected compounds as potent anti-tubercular agents and molecular docking evaluation: A multi-linear regression approach
| Autor: | Shola Elijah Adeniji, Abdulwahab Isiaka, Kalen Ephraim Audu, Olajumoke Bosede Adalumo |
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| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
Drug Quantitative structure–activity relationship biology media_common.quotation_subject 030106 microbiology Biological activity Computational biology biology.organism_classification Cross-validation Mycobacterium tuberculosis 03 medical and health sciences chemistry.chemical_compound 030104 developmental biology chemistry Docking (molecular) Molecular descriptor Lead compound media_common |
| Zdroj: | European Journal of Chemistry. 11:60-67 |
| ISSN: | 2153-2257 2153-2249 |
| DOI: | 10.5155/eurjchem.11.1.60-67.1949 |
| Popis: | Emergence of multi-drug resistant strains of Mycobacterium tuberculosis to the available drugs has demanded for the development of more potent anti-tubercular agents with efficient pharmacological activities. Time consumed and expenses in discovering and synthesizing new drug targets with improved biological activity have been a major challenge toward the treatment of multi-drug resistance strain M. tuberculosis . To solve the above problem, Quantitative Structure Activity Relationship (QSAR) is a recent approach developed to discover a novel drug with a better biological against M. Tuberculosis . A validated QSAR model developed in this study to predict the biological activities of some anti-tubercular compounds and to design new hypothetical drugs is influenced with the molecular descriptors; AATS7s, VR1-Dzi, VR1-Dzs, SpMin7-Bhe and RDF110i. The internal validation test for the derived model was found to have correlation coefficient (R 2 ) of 0.8875, adjusted correlation coefficient (R 2 adj ) value of 0.8234 and leave one out cross validation coefficient (Qcv 2 ) value of 0.8012 while the external validation test was found to have (R 2 test ) of 0.7961 and Y-randomization Coefficient (cRp 2 ) of 0.6832. Molecular docking shows that ligand 13 of 2,4-disubstituted quinoline derivatives have promising higher binding score of -18.8 kcal/mol compared to the recommended drugs; isoniazid -14.6 kcal/mol. The proposed QSAR model and molecular docking studies will provides valuable approach for the modification of the lead compound, designing and synthesis more potent anti-tubercular agents. |
| Databáze: | OpenAIRE |
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