Table 1.

Docking analysis of P-gp with verapamil, piperine and piperine analogs (Pip1 and Pip2).

S. No	Compound	Glide G-Score	Glide energy (kcal mol−1)	ΔG binding free energy (kcal mol−1)	Interacting residues
1	Verapamil	−7.34	−39.50	−97.41	Phe336 (π-π interaction); Met69, Phe72, Phe336, Leu339, Ile340, Phe728, Ile868, Tyr953, Phe957, Phe978, Val981, Val982, Phe983, Ala985 and Met986 (hydrophobic interaction)
2	Piperine	−7.82	−26.85	−59.72	Tyr307 (Hydrogen bond); Met69, Phe72, Phe336, Leu339, Phe728, Tyr953, Val982, Phe983 and Met986 (hydrophobic interaction)
3	Pip1	−7.99	−26.06	−56.75	Phe72 and Phe983 (π-π interaction); Met69, Phe336, Leu339, Phe728, Tyr953, Phe978, Val982, Phe983 and Met986 (hydrophobic interaction)
4	Pip2	−8.16	−35.29	−74.95	Met69, Phe336, Leu339, Phe728, Ile868, Tyr953, Phe957, Phe978, Val981, Val982, Phe983, Ala985 and Met986 (hydrophobic interaction)