Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the α-β interfacial site of human tubulin

Table 4 Tubulin residues that are involved in hydrogen and hydrophobic interactions with HPI and MSI respectively in comparison with the reference compound.

	Hydrogen bonding	Hydrophobic interactions
Most active arylthioindole derivative (reference)	Leu246	Gly244, Lys350, Ala352, Val353
HPI	Pro243	Phe242, Gly244, Gln245, Leu246, Ala352, Val353, Cys354, Met323, Thr351
MSI	Leu246, Thr351	Met323, Lys350, Gln245, Gly244, Ala352, Val353

ISSN: 1471-2164