Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors

Bioinformation
Ganesh Kumar VeeramachaneniVenkateswara Rao Talluri

Abstract

Increase in obesity rates and obesity associated health issues became one of the greatest health concerns in the present world population. With alarming increase in obese percentage there is a need to design new drugs related to the obesity targets. Among the various targets linked to obesity, pancreatic lipase was one of the promising targets for obesity treatment. Using the in silico methods like structure based virtual screening, QikProp, docking studies and binding energy calculations three molecules namely zinc85531017, zinc95919096 and zinc33963788 from the natural database were reported as the potential inhibitors for the pancreatic lipase. Among them zinc95919096 presented all the interactions matching to both standard and crystal ligand and hence it can be further proceeded to drug discovery process.

Citations

Oct 5, 2019·Biomolecules·Ganesh Kumar VeeramachaneniJayakumar Singh Bondili
Mar 17, 2020·Journal of Biomolecular Structure & Dynamics·Nurul Fatin Syamimi Khairul AnuarMohammad Hakim Mohammad Hood
May 26, 2020·Journal of Biomolecular Structure & Dynamics·Ganesh Kumar VeeramachaneniJayakumar Singh Bondili
Jul 3, 2020·Animal Models and Experimental Medicine·Shabbir AhmadMd Saiful Islam Arman
Jun 1, 2018·Oxidative Medicine and Cellular Longevity·Bruna Celeida Silva SantosOrlando Vieira de Sousa
Sep 17, 2018·Database : the Journal of Biological Databases and Curation·Subodh Kumar MishraAmit Kumar
Jun 9, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Poonam KalhotraTzayhri Gallardo-Velázquez
Jan 31, 2021·Life Sciences·Ashwani Kumar, Shilpi Chauhan

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Software Mentioned

Venny
MUP
Orlistat
Schrodinger
QikProp application
ConfGen
Ligplot
LigPrep
OPLS
MMGBSA

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