MOLECULAR DOCKING OF COMPONENTS FROM THE EXTRACTS OF ENDOPHYTIC BACTERIA OF CISSUS QUADRANGULARIS AGAINST AURORA B KINASE

Abstract

Compounds that inhibit the activity of Aurora kinase enzyme are potential drug candidates for a variety of cancers including osteosarcoma. Endophytes of medicinal plants have potential to produce several anticancer compounds having pharmaceutical applications. Cissus quadrangularis Linn. is a versatile medicinal plant with various therapeutic properties including bone fracture healing. Endophytes of this plant may be a promising source of anticancer compounds. The compounds present in the extracellular extract of endophytic bacteria predicted by GCMS and the compound VX-680 (Tozasertib) were subjected to docking against Aurora B kinase using AutoDock 4.2. Molecular docking studies has revealed that, among the compounds docked, five of them and a known Aurora B Kinase inhibitor VX-680, hydrogen bonded with the amino acid ALA173 in the active site of the enzyme.VX-680; Dl-leucine, n-dl-leucyl-; Acetophenone 4'-methoxy; Benzaldehyde, 4-methoxy; 3-Nonanol, 1,2;6,7-Diepoxy-3,7-Dimethyl-Acetate; Cyclopropane,1,2-dibutyl and 2-Myristynoyl-Glycinamide; bind to Aurora B Kinase (2VRX) with a binding energy of, -8.53, -4.68, -4.65, -4.34, - 4.0, -3.93 and -3.75 kcal mol-1 respectively. Thus, virtual studies on the endophytic compounds, reveal that these compounds may possess the potential to hinder the activity of Aurora B kinase and thus can contribute as lead compounds in developing therapeutic agents for cancer.