In Silico Investigation of Plant-Derived Anti-Tuberculosis Compounds Targeting Kat G Protein: Molecular Docking and Dynamics Approaches Compared with Isoniazid
Sanjay Kumar G1 , Vidhya N2* and Sasikala C3
1,2*&3Department of Microbiology, DR. N.G.P Arts and Science College, Coimbatore - 641048 (India) *Corresponding author Email ID: vidhya@drngpasc.ac.in (VIDHYA N)
ABSTRACT
Tuberculosis (TB) is a global infectious disease caused by Mycobacterium tuberculosis, causing millions of deaths annually. Tuberculosis has become severe public health threat. The conventional treatment of tuberculosis often results that first line of therapeutic drug has unwanted complications and face significant health challenges in the emergence of resistance to multiple drugs, Kat G is the crucial pathogenicity determinant which it increases bacterium ability to establish infection of the strain Mycobacterium tuberculosis. Therefore, in this study designed to examine the inhibitory effects of bioactive active compound on Kat G enzyme as determined through in silico studies. Molecular properties, molecular docking, molecular dynamic stimulation were performed to evaluate new anti-tuberculosis therapeutics. Plant- derived bioactive compounds such as Oleanolic acid, Ursolic acid, Baicalein, Triterpenoid and Thymol have binding affinity which has potential anti-tuberculosis activity of the compound compared to control drug. The finding indicates that Oleanolic acid had a most potent anti- tuberculosis activity by inhibiting Kat G compared to other compounds with the most optimal binding affinity and molecular dynamic stimulation interaction properties. Thus, we recommend that Oleanolic acid from L. aspera, has a potent anti-tuberculosis drug offering new insights into drug resistance against Kat G inhibition of Mycobacterium tuberculosis.