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Docking Studies and ADMET Profile of Streblusol E, Anti-hepatitis B viral Agent of Streblus Asper
* 1 , 2 , 3 , 4
1  Drug Design and Discovery Laboratory, School of Medical and Allied Sciences, KR Mangalam University, Sohna Road, Gurugram-122103, India
2  Department of Medical Microbiology, Faculty of Medicine, University of Malaya, Kuala Lumpur 50603, Malaysia
3  SSS Indira College of Pharmacy, Vishnupuri, Nanded- 431606, India
4  Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal University, Manipal-576104, India


Background: Streblusol E, a phenolic phytoconstituents of Streblus asper is a potential antihepatitis B viral agent. Objective: Current study is to mechanistically analyze the probable site of action for streblusol E. Material and methods: Streblusol E has been docked with EF3-CaM adenylyl cyclase(1PK0), deoxycytidine kinase(2NOA), human nucleoside diphosphate kinase(3FKB), human Hepatitis B Viral Capsid(1QGT) and hepatitis B X-interacting protein(3MSH) proteins using GRIP docking methodology. Results: Results revealed its preferential intractability towards 1PK0 i.e. EF3-CaM adenylyl cyclase and 1QGT i.e. human hepatitis B viral capsid(HBCAG) compared with reference ligand like adefovir diphosphate(active metabolite of adefovir), lamivudine, tenofovir monophosphate(active metabolite of tenofovir) and tenofovir diphosphate(active metabolite of tenofovir). Drug metabolism and pharmacokinetics studies did affirm that Streblusol E possessed all the desired drug Likeness potential. According to Derek Nexus predictions, Streblusol E did not carry potential toxicities like carcinogenicity, mutagenicity genotoxicity and developmental toxicity, providing further impetus for discovery and clinical development of semi-synthetic analogs of Streblusol E. Conclusion: The present study successfully denotes the docking studies and ADMET profile of streblusol E from Streblus asper.

Keywords: Streblus asper; Streblusol E; Antihepatitis B Viral Activity; GRIP Docking; Viral Receptors