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• W3089757372 abstract "Recently, a highly contagious novel coronavirus disease 2019 (COVID-19), caused by SARS-CoV-2, has emerged, posing a global threat to public health. Identifying a potential target and developing vaccines or antiviral drugs is an urgent demand in the absence of approved therapeutic agents. The 5′-capping mechanism of eukaryotic mRNA and some viruses such as coronaviruses (CoVs) are essential for maintaining the RNA stability and protein translation in the virus. SARS-CoV-2 encodes S-adenosyl-L-methionine (SAM) dependent methyltransferase (MTase) enzyme characterized by nsp16 (2′-O-MTase) for generating the capped structure. The present study highlights the binding mechanism of nsp16 and nsp10 to identify the role of nsp10 in MTase activity. Furthermore, we investigated the conformational dynamics and energetics behind the binding of SAM to nsp16 and nsp16/nsp10 heterodimer by employing molecular dynamics simulations in conjunction with the Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) method. We observed from our simulations that the presence of nsp10 increases the favorable van der Waals and electrostatic interactions between SAM and nsp16. Thus, nsp10 acts as a stimulator for the strong binding of SAM to nsp16. The hydrophobic interactions were predominately identified for the nsp16-nsp10 interactions. Also, the stable hydrogen bonds between Ala83 (nsp16) and Tyr96 (nsp10), and between Gln87 (nsp16) and Leu45 (nsp10) play a vital role in the dimerization of nsp16 and nsp10. Besides, Computational Alanine Scanning (CAS) mutagenesis was performed, which revealed hotspot mutants, namely I40A, V104A, and R86A for the dimer association. Hence, the dimer interface of nsp16/nsp10 could also be a potential target in retarding the 2′-O-MTase activity in SARS-CoV-2. Overall, our study provides a comprehensive understanding of the dynamic and thermodynamic process of binding nsp16 and nsp10 that will contribute to the novel design of peptide inhibitors based on nsp16." @default.
• W3089757372 created "2020-10-08" @default.
• W3089757372 creator A5000524140 @default.
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• W3089757372 creator A5090815521 @default.
• W3089757372 date "2020-11-24" @default.
• W3089757372 modified "2023-10-06" @default.
• W3089757372 title "Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM" @default.
• W3089757372 cites W10914455 @default.
• W3089757372 cites W1639795491 @default.
• W3089757372 cites W1828394588 @default.
• W3089757372 cites W1975304761 @default.
• W3089757372 cites W1975580333 @default.
• W3089757372 cites W1980933072 @default.
• W3089757372 cites W1981080858 @default.
• W3089757372 cites W1984379900 @default.
• W3089757372 cites W1987707685 @default.
• W3089757372 cites W1994941561 @default.
• W3089757372 cites W1998645872 @default.
• W3089757372 cites W2015688756 @default.
• W3089757372 cites W2018212701 @default.
• W3089757372 cites W2025583562 @default.
• W3089757372 cites W2033350048 @default.
• W3089757372 cites W2033651148 @default.
• W3089757372 cites W2033839720 @default.
• W3089757372 cites W2035266068 @default.
• W3089757372 cites W2037535298 @default.
• W3089757372 cites W2038532826 @default.
• W3089757372 cites W2045052213 @default.
• W3089757372 cites W2053012994 @default.
• W3089757372 cites W2057987200 @default.
• W3089757372 cites W2058052041 @default.
• W3089757372 cites W2062051632 @default.
• W3089757372 cites W2063259953 @default.
• W3089757372 cites W2063628644 @default.
• W3089757372 cites W2067174909 @default.
• W3089757372 cites W2081912151 @default.
• W3089757372 cites W2083164919 @default.
• W3089757372 cites W2083905373 @default.
• W3089757372 cites W2083946713 @default.
• W3089757372 cites W2085793273 @default.
• W3089757372 cites W2094795801 @default.
• W3089757372 cites W2098888753 @default.
• W3089757372 cites W2100561975 @default.
• W3089757372 cites W2100593398 @default.
• W3089757372 cites W2117789476 @default.
• W3089757372 cites W2131988685 @default.
• W3089757372 cites W2135085018 @default.
• W3089757372 cites W2135148464 @default.
• W3089757372 cites W2142868265 @default.
• W3089757372 cites W2144775933 @default.
• W3089757372 cites W2146607251 @default.
• W3089757372 cites W2147993766 @default.
• W3089757372 cites W2159375197 @default.
• W3089757372 cites W2160451368 @default.
• W3089757372 cites W2163749653 @default.
• W3089757372 cites W2330799739 @default.
• W3089757372 cites W2332712348 @default.
• W3089757372 cites W2402627253 @default.
• W3089757372 cites W2404280981 @default.
• W3089757372 cites W2591724616 @default.
• W3089757372 cites W2773680311 @default.
• W3089757372 cites W2940769527 @default.
• W3089757372 cites W2946614862 @default.
• W3089757372 cites W2979780649 @default.
• W3089757372 cites W2996901210 @default.
• W3089757372 cites W3000413850 @default.
• W3089757372 cites W3001118548 @default.
• W3089757372 cites W3003322996 @default.
• W3089757372 cites W3003380197 @default.
• W3089757372 cites W3003448227 @default.
• W3089757372 cites W3004047749 @default.
• W3089757372 cites W3004055520 @default.
• W3089757372 cites W3004280078 @default.
• W3089757372 cites W3004318991 @default.
• W3089757372 cites W3006419733 @default.
• W3089757372 cites W3007386177 @default.
• W3089757372 cites W3007760654 @default.
• W3089757372 cites W3008142620 @default.
• W3089757372 cites W3008827533 @default.
• W3089757372 cites W3011072970 @default.
• W3089757372 cites W3017010627 @default.
• W3089757372 cites W3044352484 @default.
• W3089757372 cites W3044391874 @default.
• W3089757372 cites W3045750139 @default.
• W3089757372 cites W3045828390 @default.
• W3089757372 cites W3090695923 @default.
• W3089757372 cites W4233792816 @default.
• W3089757372 cites W4248422949 @default.
• W3089757372 doi "https://doi.org/10.3389/fmolb.2020.590165" @default.
• W3089757372 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7732651" @default.
• W3089757372 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33330626" @default.
• W3089757372 hasPublicationYear "2020" @default.
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