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

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. [ABSTRACT FROM AUTHOR]