Informatics Publishing Limited

V. Chakradhar ¹, P. Ajay Babu ²

Affiliations
1 Department of Computer Science & Engineering, Bapatla Engineering College, Bapatla-522101, IN
2 RG Bio, Visakhapatnam, AP, IN

Abstract

ErbB2, a transmembrane growth factor receptor, member of subclass I of the superfamily of receptor tyrosine kinases has been widely studied to understand the significant role in cancer and as a therapeutic target. Overexpression of ErbB2 was reported in breast and ovarian cancers and lead to poor prognosis. Due to the overexpression of ErbB2, normal cells turn out to be cancerous. In this paper, we report molecular docking studies of ErbB2 protein 1OVC, downloaded from Protein Data Bank (PDB) against 13 inhibitors using CAChe software. During docking, the ligand is set as flexible and the active site is kept as rigid. The docking protocol was validated and the RMSD (Root Mean Square Deviation) of all atoms between these two conformations was found to be 0.82 Å. the inhibitory molecule 8e has the best dock score (-79.877kcal/mol) than the other molecules.

Keywords

Docking, ErbB2, Cancer, Breast, Kinase.

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Arun Kumar Kuna , B. Manga Ratnam , D. N. S. S. Archana Kumari , P. Ajay Babu

Abstract

Peroxisome proliferator-activated receptors (PPARs) are a group of nuclear receptor proteins. Docking studies are based on several factors. Among 15 entries of PPARγ, 2Q6S was taken for docking analysis, as it showed 418 most favored regions, 35 in additionally allowed region and none of the residue in disallowed regions. To carry out drug designing, molecules were considered from the literature in which substitution of R1 position with dihydrofuryl reported to have high dock score (-14.98 Kcal/mol) than the remaining analogues, with better geometry and interactions. Hence docking analysis using heteroaryl propionic acid derivatives as anti-diabetic agents suggest the reproducibility of active molecules being predicted by computational docking studies using Auto dock software.

Keywords

PPAR gamma, Propionic Acid, Docking, AutoDock.

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