Alpinia galanga bioactive constituents as multi-target inhibitors of SARS-CoV-2 proteins:a molecular docking,molecular simulation and ADMET analysis  

作　　者：Sathianarayanan Sankaran Jubie Selvaraj Shyam Sundar Pottabathula Krishnan Namboori Baskar Venkidasamy Naiyf Sultan Alharbi Shine Kadaikunnan Muthu Thiruvengadam Sankaranarayanan Murugesan 

机构地区：[1]Nitte(Deemed to be University)NGSM Institute of Pharmaceutical Sciences,Department of Pharmaceutical Chemistry,Deralakatte,Mangaluru 575018,India [2]Department of Pharmaceutical Chemistry,JSS College of Pharmacy,JSS Academy of Higher Education&Research,Ooty 643001,India [3]Amrita Molecular Modeling and Synthesis(AMMAS)Research lab,Amrita Vishwa Vidyapeetham,Coimbatore 641112,India [4]Department of Oral and Maxillofacial Surgery,Saveetha Dental College and Hospitals,Saveetha Institute of Medical and Technical Sciences,Saveetha University,Chennai 600077,India [5]Department of Botany and Microbiology,College of Science,King Saud University,Riyadh 11451,Saudi Arabia [6]Department of Applied Bioscience,College of Life and Environmental Science,Konkuk University,Seoul 05029,Republic of Korea [7]Department of Microbiology,Saveetha Dental College and Hospitals,Saveetha Institute of Medical and Technical Sciences,Saveetha University,Chennai 600077,India [8]Birla Institute of Technology and Science Pilani,Pilani Campus,Pilani 333031,India

出　　处：《Traditional Medicine Research》2024年第4期62-76,共15页TMR传统医学研究

基　　金：the Researchers Supporting Project Number(RSP2023R70);King Saud University,Riyadh,Saudi Arabia.The authors are thankful to the Department of Pharmaceutical Chemistry and analysis,Amrita School of Pharmacy,Kochi,Amrita Vishwa Vidyapeetham and JSS College of Pharmacy,Ooty.The authors thank the ALTEM technologies Pvt.Ltd.,India for providing the evaluation license for the study.

摘　　要：Background: The coronavirus pandemic has affected the entire world. It is well-known that targeting the main protease, interleukin-6, transmembrane protease serine-2, ACE-2 and RNA dependent RNA polymerase receptors would generate “HITS” (“hit-finding or hit discovery, is to deliver a molecule with confirmed activity against a biological target”) to combat coronavirus disease-19. Alpinia galanga is generally used for the relief of respiratory disorders like fever, cold, and, cough in the Indian traditional medicinal system. Based on this context, we intended to take the initiative and investigate the use of A. galanga for the treatment of coronavirus disease-19 through a theoretical approach. Methods: A library of fifty secondary metabolites was undertaken from the A. galanga for the discovery process against coronavirus disease-19 through a systematic computation methodology. Results: Virtual screening followed by chemical absorption, distribution, metabolism, excretion, and toxicity prediction and ligand-binding studies were carried out to identify inhibitors against multiple targets, such as main protease, RNA dependent RNA polymerase, ACE-2, transmembrane protease serine-2, and interleukin-6. The stability of the top-hit molecules was confirmed using molecular dynamic modeling. Conclusion: Two compounds, galangnin and 1’-acetoxychavicol acetate, showed favorable binding interaction energies and were validated by molecular dynamic simulation. Therefore, these two phytoconstituents may act against severe acute respiratory syndrome coronavirus 2.

关 键 词：COVID-19 Alpinia galanga molecular docking ADMETox molecular dynamics 

分 类 号：R37[医药卫生—病原生物学]