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Molecular docking and simulation studies of natural compounds of Vitex negundo L. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world.
Mitra, Debasis; Verma, Devvret; Mahakur, Bhaswatimayee; Kamboj, Anshul; Srivastava, Rakesh; Gupta, Sugam; Pandey, Ajita; Arora, Bhawna; Pant, Kumud; Panneerselvam, P; Ghosh, Arabinda; Barik, Durga P; Mohapatra, Pradeep K Das.
Afiliación
  • Mitra D; Department of Microbiology, Raiganj University, Uttar Dinajpur, West Bengal, India.
  • Verma D; Department of Biotechnology, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
  • Mahakur B; Department of Botany and Biotechnology, Ravenshaw University, Cuttack, Odisha, India.
  • Kamboj A; Department of Biotechnology, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
  • Srivastava R; Department of Applied Sciences, NGF College of Engineering and Technology, Palwal, Haryana, India.
  • Gupta S; Department of Environmental Science, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
  • Pandey A; School of Biotechnology, Gautam Buddha University, Greater Noida, Uttar Pradesh, India.
  • Arora B; Proteininsights, Nangal Raya, New Delhi, India.
  • Pant K; Department of Biotechnology, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
  • Panneerselvam P; Microbiology, Crop Production Division, ICAR - National Rice Research Institute, Cuttack, Odisha, India.
  • Ghosh A; Microbiology Division, Department of Botany, Gauhati University, Guwahati, Assam, India.
  • Barik DP; Department of Botany and Biotechnology, Ravenshaw University, Cuttack, Odisha, India.
  • Mohapatra PKD; Department of Microbiology, Raiganj University, Uttar Dinajpur, West Bengal, India.
J Biomol Struct Dyn ; 40(12): 5665-5686, 2022 08.
Article en En | MEDLINE | ID: mdl-33459176
The severe acute respiratory syndrome coronavirus-2 (SARS CoV-2) is ß-coronavirus that is responsible for the pandemic coronavirus disease 2019 (COVID-19) all over the world. The rapid spread of the novel SARS CoV-2 worldwide is raising a significant global public health issue with nearly 61.86 million people infected and 1.4 million deaths. To date, no specific drugs are available for the treatment of COVID-19. The inhibition of proteases essential for the proteolytic treatment of viral polyproteins is a conventional therapeutic strategy for conquering viral infections. In the study, molecular docking approach was used to screen potential drug compounds among the phytochemicals of Vitex negundo L. against COVID-19 infection. Molecular docking analysis showed that oleanolic acid forms a stable complex and other phyto-compounds ursolic acid, 3ß-acetoxyolean-12-en-27-oic acid and isovitexin of V. negundo natural compounds form a less-stable complex. When compared with the control the synergistic interaction of these compounds shows inhibitory activity against papain-like protease (PLpro) of SARS CoV-2 (COVID-19). The molecular dynamics (MD) simulation (50 ns) were performed on the complexes of PLpro and the phyto-compounds viz. oleanolic acid, ursolic acid, 3ß-acetoxyolean-12-en-27-oic acid and isovitexin followed by the binding free energy calculations using MM-GBSA and these molecules have stable interactions with PLpro protein binding site. The MD simulation study provides more insight into the functional properties of the protein-ligand complex and suggests that these molecules can be considered as a potential drug molecule against COVID-19. In this pandemic situation, these herbal compounds provide a rich resource to produce new antivirals against COVID-19.Communicated by Ramaswamy H. Sarma.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Ácido Oleanólico / Vitex / Tratamiento Farmacológico de COVID-19 Límite: Humans Idioma: En Revista: J Biomol Struct Dyn Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Ácido Oleanólico / Vitex / Tratamiento Farmacológico de COVID-19 Límite: Humans Idioma: En Revista: J Biomol Struct Dyn Año: 2022 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido