'Docking studies' presentation slideshows

247 views • 23 slides

Computer aided docking studies of indole derivatives as Hepatitis C NS5B polymerase inhibitor

Hepatitis C is a liver disease caused by the Hepatitis C virus (HCV) and the infection has affected approximately180 million people around the world. Nonstructural protein 5B (NS5B) polymerase is a viral protein found in HCV and it plays a major role in the replication of the virus. Over the decade, it has been found that inhibition of the enzyme prevents the replication of the virus and thus treats the disease. In this study, molecular docking was performed on a series of 2-phenylindole derivatives by Autodock 4.2 into active sites of NS5B polymerase enzyme.

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Synthesis and molecular docking studies of new substituted indazole derivatives for anti-breast cancer activity

New substituted indazole derivatives were synthesized and studied their docking properties. Their computational docking analysis supported them as good therapeutic agents to the breast cancer aromatase enzyme and ascertained 5f as potential molecules with good binding affinities varying from -8.0 kcal/mol and formed contacts with the NH1 & NH2 atoms of Arg115 by the distance of 3.3 & 3.2 A o respectively. Compound 5g and compound 5n has shown similar binding energy of -7.7 kcal/mol. Majority of the compounds shown interaction with active site residues of Arg115 and Met374, respectively.

96 views • 7 slides