Abstract

DESIGN AND MOLECULAR DOCKING STUDY OF NOVEL SPIRO DERIVATIVES FOR ANTICONVULSANT & ANTIOXIDANT ACTIVITY

*K. Varalakshmi Devi, A. Aswani, G. Bhaskar, K. Vamsi Krishna, M. Samyukta, P. Naveen Kumar and T. Sunava

ABSTRACT

Spiro cyclic compounds isolated from plant and animal origin have important applications in the current scenario because of their antimicrobial, antioxidant, anticonvulsant, antifungal and anticancer activities. In the current study Molecular Docking studies of anticonvulsant and antioxidant activities were performed for thirty Spiro derivative compounds. Molecular Docking studies against proteins PDB ID: 1KTA, Human Branched Chain Aminoacid Aminotransferase (hBCATc) (Anticonvulsant activity), PDB ID: 13GS, Glutathione S-Transferase (Antioxidant activity) were performed. Physico chemical properties, Drug Likeness Scores, Bioactive Score were predicted using Molinspiration and Swiss ADME softwares. Structure elucidation was done in Biovia Discovery Studio software. Among thirty screened compounds A1 (-7.44), A2 (-7.33), A4 (-7.34) A9 (-7.6), A10 (-7.97) exhibited highest Anticonvulsant activity, when compared to the standard drug Pentobarbital (-5.83), A14 (-5.9), A16(-6.15), A24 (-5.9), A25 (-5.9), A29 (-6.02) elicited significant antioxidant properties when compared to standard drug Pramipexole (-4.78). Further the molecular docking studies provided additional support to the potentiality of the active compounds. Good drug likeness scores and kinase inhibition property of the compounds indicates the suitability of the compounds as future drug molecules.

Keywords: Anticonvulsant, Antioxidant, molecular docking.