Comparative Modeling and Molecular Docking St...

Comparative Modeling and Molecular Docking Studies of Tubulin Alpha Chain of Candida albicans

Author Name : Vennela Reddy Lankala, Naveena Peesa, Shiva Shanker A

DOI: https://doi.org/10.56025/IJARESM.2022.101222187

ABSTRACT

In this study, homology modeling and molecular docking was performed to explore structural features and binding mechanism of some selected natural compounds as Tubulin alpha chain protein inhibitors. A homology modeling procedure was employed to construct a 3D model of Tubulin alpha chain protein by using MODELLER 10.3 software. For this, the X-ray crystal structure of beta-lactam bridged analogue in complex with tubulin (PDB ID: 5GON) at 2.48 Å resolution was used as template which was then analyzed by PROCHECK software. The 3D structure of predicted model showing 94.9% of amino acids in most favored region was used for molecular docking studies using Autodock4.2 software. Out of 15 natural compounds selected as ligands 4.0 compounds viz. Albanin A, Artocarpetin, Cycloartocarpesin and Norartocarpetin.  Compound Norartocarpetin showed lowest binding energy and interactions with Asp99, Ser141, Thr146, Val178, and Glu184 amino acids of the modeled protein respectively.

Hence, from the above results, it is concluded that Tubulin alpha protein will be a good target for novel drug discovery. However, further invitro and invivo investigations are needed to confirm these observations.

Key words: Tubulin alpha chain, Homology modeling, MODELLER 10.3, Molecular docking, Natural compounds.