Table 1.
Shortlisted drugs by SP-docking for targeting Mpro of SARS-CoV-2
| S. No | Name of molecule | Current therapeutic indications | Docking score | Molecular interactions |
|
|---|---|---|---|---|---|
| H-bond-forming interactions | π-π stacking or π-cation interaction | ||||
| 1 | Aprepitant | Chemotherapy-induced emesis, Postoperative nausea and vomiting | −6.892 | - | HIE41 |
| 2 | Barnidipine | Hypertension | −6.421 | ASN142, CYS145, GLU166(2) | HIE41 |
| 3 | Tipiracil | Bioavailability enhancer of Triflurudine in Colorectal cancer | −6.331 | HIS164, HIS166 | HIE41 |
| 4 | Arbutin | Skin-lightening agent, Hyperpigmentation | −6.206 | ASN142(2) | HIE41 |
| 5 | Terbutaline | Asthma, Wheezing, COPD | −5.846 | GLY143, HIS164, GLN189 | HIE41 |
Residues ASN: Aspargine; CYS: Cysteine; GLU: Glutamic acid; HIS: Histidine; GLY: Glycine; GLN: Glutamine; HIE: Histidine (HISέ).