Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies

Table 4

Interacting residues of the protein and the compounds.

S number	Name	Hydrogen; bonds (<3.0 Å)	van der Waals interactions	Alkyl/π-alkyl interactions
1	Reference	Arg115, Met374	Phe134, Ile305,; Ala306, Asp309, Thr310, Leu372, Leu477, Ser478	Ile133, Trp224, Trp224, Val370,; Val373
2	Compound 22	Thr310, Met 374	Phe134, Phe221, Trp224, Asp309, Val374, Leu372,; Ser478	Ile133, Val370
3	Hit1	Arg115, Met374	Ile132, Trp224, Ala306, Ile305, Asp309, Thr310, Val369, Val370, Val373, Ala438, Gly439	Ile133, Phe134, Gly436, Cys437, Leu477
4	Hit2	Arg115, Met374	Ile132, Phe134, Phe148, Leu152, Trp224, Met303, Ala306, Asp309, Thr310, Val369, Leu372 Phe430, Gly431, Ser478	Ile133, Phe221, Val370, Val373, Leu477