Abstract
Three Imines (H2L1-H2L3) were designed, synthesized, and examined the molecular docking with SARS-CoV-2 Mpro (PDB ID: 6LU7 & 7LKD). The molecular docking results reveals that the imines (H2L1-H2L3) with 6LU7 protein of SARS-CoV-2 virus exhibited the binding affinity (ΔG) of −6.0, −6.4, and −6.8 kcal/mol with good inhibition constant (Ki) of 4.113, 4.237, and 4.239 µM, respectively. The docking results of the imines (H2L1-H2L3) with 7LKD also resulted binding affinity (ΔG) of −7.3, −7.8, and −7.5 kcal/mol with good inhibition constant (Ki) of 4.459, 4.897, and 5.638 µM, respectively. The molecular docking analysis predicted that the imines (H2L1-H2L3) may be used as anti-SARS-CoV-2 virus.
Acknowledgments
The author is thankful to the Sophisticated Analytical Instrument Facility (SAIF), IIT Madras, India for single crystal data collection of the imines (H2L1-H2L3). We must acknowledge to SAIF, IIT Patna, India for NMR spectral analysis. For computer time, this research used the resources of the computational facility at Department of Chemistry, NIT Patna, India.
Authors’ contributions
Simranjeet Singh ([email protected]): Formal analysis, Investigation, writing original draft. Mukesh Choudhary ([email protected]): Supervision, Conceptualization, Methodology, Visualization, Resources.
Supporting information
Full spectral data, computational details, molecular docking results, and biological outputs are given in the supporting information.
Disclosure statement
The authors declare no conflict of interest.