About: Leucoefdin a potential inhibitor against SARS CoV-2 M(pro)

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Leucoefdin a potential inhibitor against SARS CoV-2 M(pro)
Creator	Singh, Amit Mishra, Abha
Source	PMC
abstract	Leucoefdin an important constituent of various fruits such as banana, raspberry, etc. was explored to target M(Pro) protease of SARS Co-V 2. Ligand was found to bind at active site of M(Pro) with large negative binding energies in molecular docking and simulation study. The docking results showed that Leucoefdin interacted with the M(Pro) by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166. Other non-bonded interactions were seen at Met49, Pro52, Tyr54, Phe140, Leu141, Cys145 and Met165. Results of Leucoefdin was in coherence with the recently reported M(Pro) protease-inhibitor complex. It even displayed better binding energies (kcal/mol) in HTVS (-6.28), SP (-7.28), XP (-9.29) and MMGBSA (-44.71) as compared to the reference ligand [HTVS (-4.87), SP (-6.79), XP (-5.75) and MMGBSA (-47.76)]. Leucoefdin-M(Pro) complex on molecular dynamic simulation showed initial fluctuations in RMSD plot for a certain period and attained equilibrium which remained stable during entire simulation for 150 ns. RMSF of protein showed less secondary structure fluctuations and a greater number of H-bond formation with Leucoefdin during 150 ns simulation. Post simulation MMGBSA analysis showed binding energy of -45.98 Kcal/mol. These findings indicated the potential of Leucoefdin as lead compound in R&D for drug discovery and development against SARS CoV-2. Communicated by Ramaswamy H. Sarma
has issue date	2020-06-17(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1777903
has license	no-cc
sha1sum (hex)	c9fb2e0bde084fc7f577a26b22a6f78cc47321b0
schema:url	https://doi.org/10.1080/07391102.2020.1777903
resource representing a document's title	Leucoefdin a potential inhibitor against SARS CoV-2 M(pro)
has PubMed Central identifier	PMC7309301
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:c9fb2e0bde084fc7f577a26b22a6f78cc47321b0#body_text
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