Table 3. Interacting residues for all compounds inside the binding cavity of target CYP51.

Molecule	Affinity (kcal mol−1)	Hydrophobic interactions	Halogen	H-bonding interactions	van der Waals
4a	−10.69	Ala256(4.13, 5.10); Cys394(3.55); Thr260(3.78); His259(5.36); Val434(5.44); Phe78(4.92); Tyr76(4.75); Leu321(4.58)(5.14);
4b	−10.76	Phe78(5.02); Tyr76(5.19); Leu321(4.92, 5.36, 5.37); His259(4.53); Ala256(4.01, 5.03); Phe387(4.82); Ala400(4.21); Thr260(4.81); Cys394(3.49); Val434(5.36)
4c	−10.32	His259(5.12); Phe78(5.00); Val434(5.24); Leu321(3.89, 4.56); Ala256(5.37); Phe387(4.71); Ala400(4.42); Cys394(3.47); Thr260(3.665)
4d	−8.53	Val434(5.34); His259(5.18); Tyr76(4.87); Phe78(4.87); Ala256(4.04, 5.19); Leu321(4.52, 5.10); Thr260(83.75); Cys394(3.56); Pro320(4.00); Phe387(4.67)
4e	−9.3	Phe78(5.07); His259(5.14); Leu321(4.51); Val434(5.36); Ala256(3.90, 4.74); Thr260(4.13); Cys394(3.50); Pro320(4.93); Ala400(5.50)			Gly257
4f	−9.27	Cys394(4.74); Val395(5.09); Ala256(3.83); Met79(4.75, 5.28); Phe78(5.16); Leu321(4.34, 5.21)	Met433(2.61, 3.20)	Val434(4.88); His259(3.49); His101(3.51)
4g	−7.64	Tyr76(4.90); Ala256(4.06); Pro320(3.82); Phe387(4.66); His259(5.16); Leu321(4.55, 4.92); Phe78(4.99)	pro386(3.12)	Thr264(3.57); Thr260(3.46); Cys394(3.94)
4h	−9.21	Tyr76(4.71); Ala256(4.20)(5.07); His259(5.28); Val434(5.43); Phe78(5.01); Leu321(4.50)(5.12); Cys394(2.88)(3.57)(4.81); Thr260(3.78); Phe387(4.69)
4i	−4.76	Phe387(4.83); Cys394(3.53)(3.60)(4.94); Thr260(3.86); Tyr76(4.61); His259(5.38); Phe78(4.93); Cal434(5.45); Leu321(4.55)(5.25); Ala256(4.23)(4.92)			Gly257
4j	−4.32	Val434(5.39); Phe78(5.06); His259(5.12); Ala256(5.16); Leu321(3.98); Cys394(3.63)		Thr260(3.17)
4k	−8.76	Ala256(4.39); Leu321(4.74); Tyr76(5.17); Cys394(3.62)
4l	−8.69	Phe78(4.98); Ty76(5.28); Leu321(4.77); Val434(5.42); His259(4.54); Ala256(4.12, 4.95); Thr260(3.78); Cys394(3.50)
4m	−5.32	Phe78(5.03); His259(5.14); Tyr76(4.83); Met433(4.96); Val434(5.39); Leu321(3.99); Cys394(3.17)		Thr260(3.62)
4n	−8.53	Leu321(3.94); Cys394(3.66); Phe78(4.98); Ala256(5.14)		Ile323(2.56)
Cocrystal ligand	−8.69	Tyr76(3.71); Phe78(5.30); Met79(5.48); Leu321(3.83)
Isoniazid	−9.01	Cys394(5.10); Pro320(4.64); Ala400(4.92); Thr260(3.72); Phe387(4.64)		Pro386(2.14)