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Paper Details

Study of Lead Molecules for GP120 (HIV) receptors Using Cadd-An Insilico Approach

V.PrasannaTeja*, S.BhavaniCharan Prasad and C.S.V. RamachandraRao

Journal Title:Journal of Chemical, Biological and physical sciences

Lead molecules preventing human immunodeficiency virus type 1 (HIV-1) entry into the cells are recognized as hopeful next-generation anti-HIV-1 drugs. It is highly desirable to develop a potent inhibitor blocking binding of glycoprotein CD4 of the cell with glycoprotein gp120 of HIV-1, because the gp120-CD4 binding is the initial step of HIV-1 entry into the cells. It has been recently reported that Flavan-3-ols from green and black tea and marine natural products that feature polycyclic guanidine alkaloid motifs such as batzelladines are an inhibitor blocking of gp120-CD4 binding. For understanding the inhibitory mechanism, we have taken screening approach using gold 3.2 software docking system. Calculations have been performed in this study to predict the most favorable structures of gp120-flavan-3-ol, gp120-batzelladine binding complexes. The inhibitor binding positions and affinity were evaluated using both the scoring fitness functions- GoldScore and ChemScore. These compounds were analyzed with Lipinskis properties and ADMET properties using ACD labs.