Table 2. Docking scores and interactions of synthesized compounds 7(a–h).

Compounds	Binding affinity (kcal mol−1)	H-bonds (residues)	π–π interactions	Hydrophobic (alkyl/π-alkyl)	Halogen	Other
7a	−11.2	TYR143	HIS121, LEU83	LEU117, LEU138, VAL118	Cl–LEU83	—
7b	−10.4	THR144	HIS121, TYR143	LEU138, ALA140, ILE142, PRO141	Cl–PRO135	—
7c	−11.8	PRO141	HIS121, TYR143	LEU138, ALA140, ILE142	Cl–PRO135	—
7d	−10.8	TYR143	HIS121, LEU83	LEU117, LEU138, VAL118	Cl–LEU83	—
7e	−10.5	THR144, PRO135	HIS121, TYR143	LEU138, ALA140, ILE142, PRO141	—	—
7f	−11.2	THR144	HIS121, TYR143	LEU138, ALA140, ILE142, PRO141	Cl–PRO135	—
7g	−11.8	THR144, PRO135	HIS121, TYR143	LEU138, ALA140, ILE142, PRO141	Cl–PRO135	π–sulfur (HIS121)
7h	−10.9	THR144, PRO135	HIS121, TYR143	LEU117, LEU138, ALA140, ILE142	Cl–PRO135	Unfavorable bump (THR144)
Lonidamine (positive control)	−8.1	TYR143 (H-bond)	HIS121 (π–π stacked)	LEU83, LEU117, VAL118 (alkyl, π-alkyl)	—	Reference interactions