[e-ISSN : 2277-2782]

Protein Modelling, Identification of De Novo Chemical Inhibitor and QSAR Studies on PCOS (Polycystic Ovary Syndrome) using Cheminformatics Software and Tools

International Journal of Novel Trends in Pharmaceutical Sciences,2015,5,6,227-239.
Published:December 2015
Type:Research Article
Author(s) affiliations:

Halidha. Z1*, Radha. T1, Anusha CS1 and Balaji. M2

1Department of Zoology, Ethiraj college for women, Ethiraj Salai, Thousand Lights, Chennai, Tamil Nadu, India.

2Senior Bioinformatician , Akshaya Computational Medicine Pvt , Ltd., Chennai, Tamil Nadu, India.


In this Insilico research project, Polycystic Ovary syndrome analysis was carried out. Protein modeling and drug designing were major steps for delivering the best drug candidates for disease target. The identified protein target gene is (LHCGR-Luteinizing Hormone/Choriogonadotropin Receptor). We deliver the potential chemical inhibitor for LHCGR receptor. We use advanced cheminforamatics software and tools to determine the quality of the De Novo chemical. QSAR studies clearly elucidate the potential inhibitor for LHCGR protein. The result showed the 2 dimensional structures of the designed de novo chemicals displayed by Chemaxon software. These chemicals were introduced to the target protein (LHCGR- luteinizing hormone/ choriogonadotropin receptor). The results revealed the designed chemical structure for the de novo drug. All the results of the research investigation clearly elucidated that the designed drug candidates is a potential inhibitor for the modeled target protein (LHCGR - luteinizing hormone/choriogonadotropin receptor).

Dimentional Structure of De Novo Ligand (Minoxidil+Flutamide)