Toxicological Evaluation and In Silico Identification of Acetylcholinesterase Inhibitors in a Commercial Polyherbal Formulation (KWAPF01)

Table 4

Ligands’ binding affinity for Mus musculus AChE and amino acids involved in the interaction.

S/N	Compound name	Binding affinity (kcal/mol)	Amino acids interacting with ligands	Number of H-bonds
1	Donepezil	−11.1	Leu289, Tyr341, Trp286, Tyr72, Tyr124, Tyr337, His447, Gly448, Glu202, Trp86, Gly121, Phe297, Phe338, Arg296, Phe295, Ile294, Ser293	2
2	Berberine	−10.8	Trp86, Tyr337, Tyr341, Trp286, Ser293, Tyr124, Ile294, Arg296, Phe295, Phe297, Phe338, Gly122, Gly121, Ser203, His447, Tyr133, Gly120, Glu202	3
3	Friedelin	−10.0	Trp286, Tyr72, Tyr341, His287, Tyr124, Phe297, Ile294, Ser293, Leu289, Glu292, Gln291	1
4	Apigenin	−9.8	Asn87, Ser125, Tyr124, Pro88, Gly121, Trp86, Tyr133, Gly120, Tyr119, Glu202, Ile451, Gly448, Tyr449, His447, Tyr337, Asp74, Tyr72, Val73,	3
5	Chrysin	−9.8	Trp286, Tyr124, Tyr341, Tyr337, His447, Tyr449, Trp86, Gly448, Glu202, Ser203, Gly120, Ala204, Gly121, Gly122, Phe338, Phe297	5
6	Galangin	−9.8	Trp286, Tyr72, Tyr341, His287, Tyr124, Phe297, Ile294, Ser293, Leu289, Glu292, Gln291	3
7	Cryptolepine	−9.5	Trp86, Gly121, Tyr124, Ser125, Tyr72, Asp74, Tyr337, His447, Gly448, Ile451, Glu202, Tyr133, Gly120, Gly126	2
8	11-Methoxy-10H-quindoline	−9.4	Tyr124, Ser125, Tyr337, Trp86, Gly126, Gly121, Leu130, Tyr133, Gly120, Ile451, Glu202, Gly448, His447, Asp74, Tyr72	2
9	Terminalin-A	−8.8	Glu292, His287, Leu289, Gln291, Trp286, Ser293, Gly342, Ile294, Tyr341, Tyr72, Leu76	1
10	Arjungenin	−8.4	Trp286, Tyr72, Tyr341, Glu292, Gln291, Leu289, His287, Ser293, Ile294, Phe295, Phe338, Tyr124, Phe297, Gly342	2
11	Nicotine	−6.7	Tyr124, Phe297, Gly121, Phe338, Gly122, His447, Trp86, Tyr337	0
12	Catechol	−5.3	Trp86, Tyr337, Glu202, Gly121, Gly120, Tyr133, Ile451, Ser203, Gly448, His447	2