Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study
Sankar Muthumanickam,Arumugam Kamaladevi,Pandi Boomi,Shanmugaraj Gowrishankar,Shunmugiah Karutha Pandian +4 more
TLDR
In this paper, the phytochemicals of three Indian medicinal plants viz., Mentha arvensis, Coriandrum sativum, and Ocimum sanctum were evaluated for their efficacy to target well-recognized viral receptor protein through molecular docking and dynamic analyses.Abstract:
SARS-CoV-2, an etiological agent of COVID-19, has been the reason for the unexpected global pandemic, causing severe mortality and imposing devastative effects on public health. Despite extensive research work put forward by scientist around globe, so far, no suitable drug or vaccine (safe, affordable, and efficacious) has been identified to treat SARS-CoV-2. As an alternative way of improvising the COVID-19 treatment strategy, that is, strengthening of host immune system, a great deal of attention has been given to phytocompounds from medicinal herbs worldwide. In a similar fashion, the present study deliberately focuses on the phytochemicals of three Indian herbal medicinal plants viz., Mentha arvensis, Coriandrum sativum, and Ocimum sanctum for their efficacy to target well-recognized viral receptor protein through molecular docking and dynamic analyses. Nucleocapsid phosphoprotein (N) of SARS-CoV-2, being a pivotal player in replication, transcription, and viral genome assembly, has been recognized as one of the most attractive viral receptor protein targets for controlling the viral multiplication in the host. Out of 127 phytochemicals screened, nine (linarin, eudesmol, cadinene, geranyl acetate, alpha-thujene, germacrene A, kaempferol-3-O-glucuronide, kaempferide, and baicalin) were found to be phenomenal in terms of exhibiting high binding affinity toward the catalytic pocket of target N-protein. Further, the ADMET prediction analysis unveiled the non-tumorigenic, noncarcinogenic, nontoxic, non-mutagenic, and nonreproductive nature of the identified bioactive molecules. Furthermore, the data of molecular dynamic simulation validated the conformational and dynamic stability of the docked complexes. Concomitantly, the data of the present study validated the anti-COVID efficacy of the bioactives from selected medicinal plants of Indian origin.read more
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Multi-target potential of Indian phytochemicals against SARS-CoV-2: A docking, molecular dynamics and MM-GBSA approach extended to Omicron B.1.1.529.
J Roshni,R Vaishali,KS Ganesh,Najma Dharani,K. Alzahrani,H. Banjer,Ali H. Alghamdi,Abdulrahman Theyab,Shiek S. S. J. Ahmed,Shankargouda Patil +9 more
TL;DR: In this paper , a systematic workflow of molecular docking, dynamic simulations and generalized born surface area free-energy calculations (MM-GBSA) was implemented to identify potential inhibitors against reported protein targets of SARS-CoV-2.
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Ayurvedic formulations: Potential COVID-19 therapeutics?
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Structural interactions of phytoconstituent(s) from cinnamon, bay leaf, oregano, and parsley with SARS‐CoV‐2 nucleocapsid protein: A comparative assessment for development of potential antiviral nutraceuticals
Ishrat Husain,Rumana Ahmad,Sahabjada Siddiqui,Anu Chandra,A. Misra,Aditi Srivastava,Tanveer Ahamad,Mohd Faheem Khan,Zeba Siddiqi,Anchal Trivedi,Shiv S. Upadhyay,Anamika Gupta,Anju Srivastava,Bilal Ahmad,Sudhir Mehrotra,Surya Kant,Abbas Ali Mahdi,Farzana Mahdi +17 more
TL;DR: Computational approaches provided useful insights into the structural binding interaction(s) that can be exploited for the further development of potential antiviral agents targeting SARS‐CoV‐2 especially since no specific therapy is still available to combat the rapidly evolving virus and the existing treatment is more or less symptomatic.
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Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study
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Defensive Impact of Kaempferide Against Neurodegenerative Studies: In Vitro and In Vivo Investigations
Swathi Nalla,Suhasini Ganta +1 more
TL;DR: In this article , Kaempferide had a defensive impact on D-galactose-induced brain aging by spatial learning and memory enhancement by using PC-12 and SHSY5Y cell lines.
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