Repositioning the Bioactive Compounds Isolated from Bauhinia Galpinii Leaves as Potential Inhibitors Against Human Immunodeficiency Virus (HIV) II Protease Through Application of In Silico Studies
Keywords:Morus alba, molecular docking, ADMET, bioactive compound
Communication in Physical Sciences 2020, 6(1); 627-634
Received 30 June 2020/Accepted 29 August 2020
The global health implication of human immunodeficiency virus (HIV) II protease has posed an unmatched health challenge provoking increasing interest in search, design and development of new. Therapeutic agents with the capacity to curb the spread of the disease. The bioactive compound in the leaf extract of Bauhinia galpiniiand were investigated for inhibitory activity against human immunodeficiency virus (HIV) II protease using molecular docking technique. Result obtained from the docking analysis revealed that 24-isopropylcholest-5-en-3, 8-diol-1hsh interacted with binding energies of -5.6 Kcal/mol and was selected as the lead molecule. This molecule was observed to interact with PRO81, ILE84, ALA28, ASP29, ASP30, ILE32, MET76, VAL47, GLY48, GLY49 and ILE50 within the active site of the 1hsh. ADME prediction revealed that the lead molecule obeys the Lipinski rule without any violation and had a 0.55 bioavailability score. The blood-brain barrier (BBB) permeant and gastrointestinal absorption (GI) were hindered and low, respectively. The study concluded that 24-isopropylcholest-5-en-3, 8-diol is a promising candidate for the development of HIV drug.
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