Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors |
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| Authors: | Ganesh Kumar Veeramachaneni K Kranthi Raj Leela Madhuri Chalasani Sai Krishna Annamraju Bondili JS Venkateswara Rao Talluri |
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| Affiliation: | 1.Department of Biotechnology, K L E F University, Green Fields, Vaddeswaram, 522 502, Guntur (Dt.), A.P, India;2.Prof. TNA Innovation Center, VBTIPL, Sy no. 253/A, Jiblakpally, Pochampally, 508 284, Nalgonda (Dist), Telangana, India |
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| Abstract: | Increase in obesity rates and obesity associated health issues became one of the greatest health concerns in the present worldpopulation. With alarming increase in obese percentage there is a need to design new drugs related to the obesity targets. Amongthe various targets linked to obesity, pancreatic lipase was one of the promising targets for obesity treatment. Using the in silicomethods like structure based virtual screening, QikProp, docking studies and binding energy calculations three molecules namelyzinc85531017, zinc95919096 and zinc33963788 from the natural database were reported as the potential inhibitors for the pancreaticlipase. Among them zinc95919096 presented all the interactions matching to both standard and crystal ligand and hence it can befurther proceeded to drug discovery process. |
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