Inhibition of nonstructural protein 15 of SARS‐CoV‐2 by golden spice: A computational insight

Cell Biochemistry and Function - Tập 40 Số 8 - Trang 926-934 - 2022
Rahul Singh1,2,3, Vijay Kumar Bhardwaj1,2,3, Rituraj Purohit1,2,3
1Academy of Scientific & Innovative Research (AcSIR) Ghaziabad India
2Biotechnology Division, CSIR-IHBT, Palampur, India
3Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), The Himalayan Centre for High-throughput Computational Biology (HiCHiCoB, A BIC Supported by DBT), Palampur, India

Tóm tắt

AbstractThe quick widespread of the coronavirus and speedy upsurge in the tally of cases demand the fast development of effective drugs. The uridine‐directed endoribonuclease activity of nonstructural protein 15 (Nsp15) of the coronavirus is responsible for the invasion of the host immune system. Therefore, developing potential inhibitors against Nsp15 is a promising strategy. In this concern, the in silico approach can play a significant role, as it is fast and cost‐effective in comparison to the trial and error approaches of experimental investigations. In this study, six turmeric derivatives (curcuminoids) were chosen for in silico analysis. The molecular interactions, pharmacokinetics, and drug‐likeness of all the curcuminoids were measured. Further, the stability of Nsp15‐curcuminoids complexes was appraised by employing molecular dynamics (MD) simulations and MM‐PBSA approaches. All the molecules were affirmed to have strong interactions and pharmacokinetic profile. The MD simulations data stated that the Nsp15‐curcuminoids complexes were stable during simulations. All the curcuminoids showed stable and high binding affinity, and these curcuminoids could be admitted as potential modulators for Nsp15 inhibition.

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Cell Biochemistry and Function

Tập 40 Số 8

926-934

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