IN-SILICO ANALYSIS OF POTENTIAL ANTIMYCOBACTERIAL COMPOUNDS PRESENT IN CYNODON DACTYLONAbstract
Tuberculosis is one of the major contagious diseases and a leading cause of death in humans. Current treatment methods suffer from a multitude of problems like long duration of treatment, lack of patient compliance, presence of drug-resistant bacteria, etc. To combat the disease effectively, there is an urgent need for the development of new drugs effective against both drug-sensitive and drug-resistant bacteria. Cynodon dactylon is known to be effective against cough and other lung diseases. The objective of the present study is to identify the component in Cynodon dactylon, which is therapeutically effective against Mycobacterium tuberculosis by in-silico docking analysis using Autodock. Here InhA, the enoyl acyl carrier protein reductase from Mycobacterium tuberculosis was taken as the target protein for docking analysis. Phytochemicals from Cynodon dactylon were selected based on molecular and ADME properties. Among the phytochemicals investigated, luteolin showed a good docking score and better interaction with the target protein and is comparable to the commercially available first-line antitubercular drug, isoniazid. Based on our preliminary analysis of molecular properties, ADME studies, and docking scores, luteolin present in Cynodon dactylon can be considered as a promising compound that can be investigated further for developing a novel drug for the treatment of tuberculosis. The presence of the selected phytochemicals in the plant was confirmed by high-performance liquid chromatographic analysis of the aqueous extract of Cynodon dactylon.