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Online Journal of Bioinformatics©
Volume 23 (1):30-36, 2022.
In silico inhibition of protein tyrosine phosphatase 1B by ligand docking †
Sonam Chawla*, Deepesh Gupta, Archana Tiwari
School of Biotechnology, Rajiv Gandhi Proudyogiki Vishwavidyalaya, Air-port bypass Road, Bhopal, Madhya Pradesh-462033, India.
Chawla S, Gupta D, Tiwari A., In silico inhibition of protein tyrosine phosphatase 1B by ligand docking, Onl J Bioinform., †23 (1):30-36, 2022. Inhibition of protein tyrosine phosphatase 1B (PTP1B) is difficult due to its pharmacodynamics. We screened natural PTP1B inhibitors for total polar surface area, rotation bonds, Lipinskiís rule, affinity for active allosteric site by shape-directed molecular docking with LigandFit. We tested dysidine isolated from Hainan sponge Dysidea villosa as competive and gyrophoric acid from lichen Umbilicaria antarctica as non-competitive inhibitors. We predicted inhibitory binding of the above. These natural alternatives may provide safe, accessible affordable options to inhibit PTB1B.
Key words: PTP1B inhibitor, natural origin, pharmacokinetic, pharmacodynamic, LigandFit, docking.