Table 4.

Binding energy and molecular interaction of top five multi-targeted compounds with HSP90

Compound Mcule ID	Binding energy (kcal/mol)	Van der Waals	H-bond	π-sulfur	π-alkyl	Alkyl	π-sigma
S-259411474	−9.4	Ile26, Thr109, Tyr139, Val150, Val136, Asn106, Gly135, Ser113, Ile110, Lys112, Lys58, Gly97, Ser52, Asp93, Ile96	Asn51	Met98	Ala111	Leu107, Phe138, Val186, Leu48, Ala55	Thr184
S-259417539	−9.2	Val186, Ser52, Ala55, Met98, Val150, Asn51, Asp54, Thr184, Asp93, Phe138, Leu107, Gly137, Val136, Tyr139, Ser113, Lys112, Ile110	Lys58	–	Ala111	–	–
S-258002927	−9.2	Val186, Leu48, Val150, Ser52, Leu107, Phe138, Asn51, Val136, Tyr139, Gly135, Gly97, Ile96, Lys58, Asp54, Asn106, Lys112, Ala111, Ser113	Thr184	Met98	Ala55	–	Thr184
S-258282355	−9.1	Thr109, Ile110, Lys112, Leu48, Ser113, Ile26, Leu107, Tyr139, Gly137, Val186, Phe138, Thr184, Asn106, Lys58, Ile96, Gly97	–	Met98	Met98, Ala55	Val136, Ala111	Ala55
S-258012947	−8.7	Ile91, Ile26, Val186, Ala55, Thr184, Met98, Ser113, Tyr139, Gly135, Val150, Asn106, Leu107	Ser52, Asp93, Thr109, Ile110	Ala111	–	Ala111	–