Molecular crystals and computational exploration of imines as drugs with reference to SARS-CoV-2 viral proteins

Abstract

Three Imines (H₂L¹-H₂L³) were designed, synthesized, and examined the molecular docking with SARS-CoV-2 M^pro (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 (K_i) 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 (K_i) 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.

Keywords:

• DFT
• Hirshfield surface
• imine-based ligands
• molecular docking
• SARS-CoV-2

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.