Table 3.

Cross-prediction results of ACE2 and TMPRSS2 interacting drugs through MT-DTI and AutoDock Vina.

ACE2			TMPRSS2
Small Molecules	Predicted Kd (nM)	AutoDock Vina ∆G (kcal/mol)	Small Molecules	Predicted Kd (nM)	AutoDock Vina ∆G (kcal/mol)
Bremelanotide	1.49	−8.1	Tazemetostat	2.88	−7.1
Talazoparib	7.04	−8	Eluxadoline	5.08	−7.5
Avapritinib	14.68	−8	Entrectinib	11.08	−7.9
Dihydroergocristine	14.94	−9.2	Erdafitinib	11.51	−7.1
Tezacaftor	15.90	−8	Aprepitant	13.52	−7.5
Dutasteride	16.35	−8.8	Canagliflozin	27.12	−7
Rifapentine	17.81	−8	Naldemedine	46.74	−7.2
Acetyldigitoxin	18.93	−8.6	Adapalene	52.49	−7.5
Alatrofloxacin	24.46	−8	Droperidol	68.38	−7.7
Deslanoside	24.75	−9.1	Larotrectinib	71.78	−7.4
Dihydroergocornine	25.99	−8.4	Zanubrutinib	75.18	−7.8
Irinotecan	28.37	−8.2
Naldemedine	29.94	−8.8
Ciclesonide	31.43	−8.1
Ubrogepant	33.50	−8.1
Ergotamine	33.64	−9.1
Lumacaftor	36.26	−8
Venetoclax	44.77	−9.2
Adapalene	45.11	−8
Letermovir	50.73	−8
Paritaprevir	53.21	−9.2
Entrectinib	54.40	−8.5
Glycyrrhizic acid	61.94	−8.1
Simeprevir	67.03	−8.7
Glecaprevir	75.81	−8.5
Lifitegrast	94.67	−8.3
Posaconazole	94.70	−8