TABLE 1.

Scoring and interacting residues of the selected compounds.

Compound ID	MMGBSA	Interacted residues
108586	−61.04	Gln-100	Tyr-127
203037	−60.07	Gln-100	Tyr-127
221050	−60.79	Trp-63	Glu-66	Glu-70	Tyr-127
329311	−60.69	Trp-63	Gln-100	Tyr-127
513457	−60.87	Gln-100	Tyr-127
724885	−60.67	Trp-63	Gln-100	Tyr-127
852175	−64.05	Gln-100
914014	−60.99	Trp-63	Gln-100
1073277	−63.93	Trp-63	Tyr-127
1081460	−63.3	Trp-63	Glu-66	Glu-70	Gln-100
1124644	−62.31	Trp-63	Gln-100	Tyr-127
1127615	−61.66	Trp-63	Gln-100	Tyr-127
1218445	−60.31	Trp-63	Gln-100	Tyr-127
1255883	−62.56	Trp-63	Glu-66	Tyr-127
1287941	−62.22	Trp-63	Gln-100	Tyr-127
1302891	−63.03	Trp-63	Gln-100	Tyr-127
1326859	−63.74	Trp-63	Gln-100	Ile-126
1336634	−60.35	Trp-63	Gln-100	Tyr-127
1347373	−60.43	Trp-63	Gln-100
1478579	−61.85	Gln-100