Table 1.

Docking study result of the derivatives of hydroxychloroquine, remdesivir, and tetrahydrocannabinol with PM6 optimized geometry against main protease (M^pro) showing the binding affinity and the interacting residues.

S No.	Molecule	aFree binding energy(autodock)(kcal.mol−1)	Inhibiton Constant Ki ((µM) autodock	bFree binding energy (autodock vina) (kcal.mol−1)	Interacting residues
	DK1	−5.37	115.27	−5.30	Phe3, Arg4, Lys5, Trp207, Leu282, Leu286, Leu287, Glu288, Asp289, Glu290, Phe291
	DK2	−6.45	16.38	−6.60	Gly2, Phe3, Arg4, Lys5, Trp207, Leu282, Phe291
	DK3	−6.52	16.52	−7.02	Phe3,Arg4, Lys5, Met6, Ala7, Val125, Tyr126, Gln127, Trp207, Leu282, Phe291
	DK4	−7.11	6.12	−6.90	Phe8, Pro9, Asn151, Ile152, Asp153, Tyr154, Phe294, Arg298
	DK5	−6.01	39.13	−6.50	Asp33, Tyr37, Pro99, Lys100, Tyr101, Lys102, Phe103
	DK6	−5.92	45.72	−6.12	Phe3, Arg4, Lys5, Tyr126, Gln127, Lys137, Gly138, Ser139, Trp207, Ser284, Glu288, Phe291
	DK7	−7.56	2.72	−7.21	His41, Phe140, Leu141, Ser144, His163, Met165, Glu166, Asp187, Arg188, Gln189
	DK8	−6.78	10.76	−6.42	Thr198, Thr199, Tyr237, Asn238, Tyr239, Leu271, Leu272, Gly275, Met276, Leu286, Leu287
	DK9	−5.59	79.38	−6.14	Phe3, Arg4, Lys5, Val125, Tyr126, Gln127, Trp207, Leu282, Gly283, Ser284, Leu286, Glu288, Phe291
	DK10	−7.14	5.87	−7.23	Phe3, Arg4, Lys5, Trp207, Leu282, Glu288, Phe291
	DK11	−6.86	9.33	−6.98	Pro108, Gly109, Gln110, Pro132, Ile200, Val202, Asn203, Glu240, His246, Thr292, Pro293, Phe294
	DK12	−5.57	83.11	−5.22	Phe8, Pro9, Gln110, Thr111, Asn151, Ile152, Asp153, Tyr154, Phe294, Val297, Arg298
	DK13*	−5.41	108.7	−5.78	Glu14, Gly15, Cys16, Met17, Gln19, Trp31, Gln69, Ala70, Gly71,Asn95,Lys97, Asn119, Gly120, Ser121, Pro122
	DK14**	−5.30	129.48	−5.60	Phe3, Arg4, Lys5, Met6, Ala7, Val125, Tyr126, Gln127, Phe291
	DK15***	−6.99	7.56	−6.58	Glu14, Gly15, Met17, Val18,Gln19, Gln69, Ala70, Gly71, Lys97, Asn119, Gly120, Pro122
	DK16	−7.64	2.49	−7.92	Lys102, Val104 Ile106, Gln107, Gln110, Thr111, Asn151, Ile152, Asp153, Ser158, Phe294,
	DK17	−7.62	2.90	−7.46	Thr26, Leu27, His41, Met49, Leu141, Asn142, Gly143, Ser144, Cys145, His163, His164, Met165, Glu166, Pro168, Gln189,
	DK18	−6.88	9.09	−7.04	Lys5, Met6, Ala7, Val125,Tyr126, Gln127, Cys128, Lys137, Gly138, Ser139, Glu290
	DK19	−7.41	3.66	−7.67	Phe8,Lys102, Val104, Ile106, Gln107, Gln110, Thr111, Asn151, Ile152, Asp153,Ser158, Phe294
	DK20	−6.16	30.28	−6.29	His41, Phe140, Leu141, Gly143, Ser144, Cys145, His163, His164, Met165, Glu166, Gln189
21.	DK21	−6.13	32.27	−6.32	Phe8, Asn151, Ile152, Asp153, Tyr154, Phe294, Arg298,

^*Hydroxychloroquine.

^**Remdesivir.

^***Tetrahydrocannabinol.

^aData using Autodock.

^bData using Autodock; Residues in bold are representing hydrogen bond forming residues.