In Silico Molecular Docking Studies of Rutin Compound against Apoptotic Proteins (Tumor Necrosis Factor, Caspase-3, NF-Kappa-B, P53, Collagenase, Nitric Oxide Synthase and Cytochrome C)

eng Science and Education Publishing Journal of Cancer Research and Treatment 2374-2003 2018-04-27 6 2 28 33 10.12691/jcrt-6-2-1 JCRT2018621 article In Silico Molecular Docking Studies of Rutin Compound against Apoptotic Proteins (Tumor Necrosis Factor, Caspase-3, NF-Kappa-B, P53, Collagenase, Nitric Oxide Synthase and Cytochrome C) Jayameena P. 1 Sivakumari K. dr.sivakumari@rediffmail.com 1 Ashok K. 1 Rajesh S. 1 Department of Zoology, Presidency College, Chennai - 600 005, Tamil Nadu, India Rutin as a flavonoid compound contains many flavonoids having antitumor properties. Therefore, the present study was aimed to dock rutin compound with apoptotic proteins like TNF, Caspase-3, NF-Kappa-B, P53, Collagenase, Nitric Oxide Synthase and Cytohrome C by AutoDock software. The docking scores were highest in Nitric oxide synthase (-3.68 kcal/mol) followed by Tumor Necrosis Factor (-3.22 kcal/mol), Caspase-3 (-2.95 kcal/mol), Collagenase (-2.47 kcal/mol), Cytochrome C (-2.31 kcal/mol), NF-kappa-B (-1.8 kcal/mol) and P53 (-0.32 kcal/mol). The Log P value and lower hydrogen bond counts, confirming the ability of rutin compound for binding at the active sites of the receptor was determined by the in silico method. The potential drug candidate can further be validated by wet lab studies for its proper function. http://pubs.sciepub.com/jcrt/6/2/1/jcrt-6-2-1.pdf Rutin AutoDock and Apoptotic proteins