Magnolol, phenolic bioactive phytomolecule, is a potential antihepatitis B viral agent. Current study is to mechanistically analyze the probable site of action for magnolol. Magnolol has been docked with EF3-CaM adenylyl cyclase (1PK0), deoxycytidine kinase (2NOA), human nucleoside diphosphate kinase (3FKB), human hepatitis B viral capsid (1QGT), hepatitis B X-interacting protein (3MSH) proteins using GRIP docking methodology, and compared with reference ligands like adefovir diphosphate (active metabolite of adefovir), lamivudine, tenofovir monophosphate (active metabolite of tenofovir) and tenofovir diphosphate (active metabolite of tenofovir). Results revealed its preferential interactability towards 2NOA i.e. deoxycytidine kinase, which raise up its chance to get metabolized into phosphorylated analogs, providing further impetus for discovery and clinical development of semi-synthetic analogs of magnolol. Out of all the virtually designed magnolol derivatives, Leadgrow_ML1449 have superior binding affinities towards all the test proteins except EF3-CaM adenylyl cyclase.
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GRIP docking was performed using VLife MDS 4.3 software funded by Science & Engineering Research Board (Department of Science & Technology), Govt. of India. Author Rajeev K. Singla is receiving PI/SERB’s Young Scientist’s Fellowship from SERB (Department of Science & Technology), Govt. of India.
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