Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors
Ganesh Kumar Veeramachaneni1, K Kranthi Raj1, Leela Madhuri Chalasani1
1Department of Biotechnology, K L E F University, Green Fields, Vaddeswaram, 522 502, Guntur (Dt.), A.P, India.
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.
Insights
Obesity is a growing global health concern. Researchers identified potential pancreatic lipase inhibitors using in silico methods, with zinc95919096 showing promise for drug discovery.
Area of Science:
- Pharmacology and Computational Chemistry
Background:
- Rising global obesity rates present a significant public health challenge.
- Obesity is linked to numerous severe health issues, necessitating novel therapeutic strategies.
- Pancreatic lipase is a key target for developing anti-obesity drugs.
Purpose of the Study:
- To identify potential inhibitors of pancreatic lipase using in silico drug design methods.
- To screen natural compounds for their efficacy against pancreatic lipase.
- To advance drug discovery for obesity treatment.
Main Methods:
- Structure-based virtual screening of a natural compound database.
- In silico pharmacokinetic property prediction using QikProp.
- Molecular docking studies and binding energy calculations.
- Evaluation of molecular interactions against pancreatic lipase.
Main Results:
- Three compounds (zinc85531017, zinc95919096, and zinc33963788) were identified as potential pancreatic lipase inhibitors.
- Compound zinc95919096 exhibited interaction patterns similar to both standard and crystal ligands.
- Detailed in silico analyses supported the inhibitory potential of the selected molecules.
Conclusions:
- The identified compounds, particularly zinc95919096, represent promising leads for pancreatic lipase inhibition.
- Further drug discovery and development efforts are warranted for zinc95919096.
- Computational approaches are effective in identifying novel anti-obesity drug candidates.
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