Abstract

EXPLORING POTENTIALS OF PHYTOCHEMICALS TO COMBAT TUBERCULOSIS IN IMMUNOLOGICALLY CHALLENGED INDIVIDUALS: AN IN SILICO ANALYSIS

Khursheed Asif*, Agarwal Tarun, Asthana Somya, Gupta Prerak2, Mazumdar Aniket, Dutta Debeshi

ABSTRACT

Tuberculosis (TB) and HIV co-infections place an immense burden on health care systems and pose particular diagnostic and therapeutic challenges. With the emergence of multidrug resistant and extensively drug resistant strains of Mycobacterium tuberculosis, the conditions have detoriated much more. Thus there exists a huge urge for the development of novel lead molecules against these infections. In this regard, we tried to analyse the phytochemicals from distinct sources for their anti-tuberculosis and anti-HIV activity. It is also important to mention that along with new lead compounds, the search for new drug targets continues. Recently, enzymes involved in menaquinone biosynthesis have been used as drug targets. As the structures of proteins involved in menaquinone pathway are absent, they were homology modeled using SWISS MODEL and validated using SAVES server. Our docking results demonstrated that phytochemicals from tea especially Rutin (CID_5280805), Theaflavin (CID_114777), Orientin (CID_5281675) and 8-C-ascorbyl-epigallocatechin (CID_3001587) had high affinity for menB, menC, menD, menE, Chorismate synthase and HIV-1 protease. These ligands were found to be non toxic, non mutagenic and non carcinogenic. However, further experimental and clinical verifications are needed to establish the estimated potential of these ligands as anti-tuberculosis and anti-HIV agents via inhibition of menaquinone biosynthesis.

Keywords: AIDS, Tuberculosis, Phytochemicals, Homology Modeling, Molecular Docking, ADME & Toxicity.