Table 6 Information on the crystal structure of proteins, inhibitory sites targeted by GLIDE docking, top compounds based on AutoDock VINA, and GLIDE docking compared to FDA-approved control target-specific anticancer drugs, and amino acids involved in protein–ligand interaction from blind molecular docking with AutoDock VINA.
Target Proteins (Resolution) | Inhibitory Sites | Compounds (PubChem CID) | Protein–Ligand Interaction |
|---|---|---|---|
AKT1 (3CQU: 2.20 Å) | Ala230, Ala177, Val164, Met227, Met281, Glu234, Thr291, Phe161 | Query: Coumestan (638309) | Val164, Ala177, Met227, Ala230, Met281 |
Control: Afuresertib (46843057) | Phe161, Val164, Ala177, Ala230, Glu234, Phe236, Met281 | ||
FLT3 (6JQR: 2.20 Å) | Glu692, Cys694, Asp698, Leu616, Ala642, Val624, Leu818 | Query: Kaempferol (5280863) | Cys694, Leu616, Ala642, Val624, Leu818, Phe691, Val675, Lys644, Cys828 |
Control: Pacritinib (46216796) | Phe830, Tyr842, Asp811, Asp839, Asn816 | ||
MAPK1 (1TVO: 2.50 Å) | Asp106, Gln105, Met108, Cys166, Leu156, Lys54, Ala52, Val39 | Query: Tricetin (5281701) | Ile31, Val39, Ala52, Lys54, Ile103, Met108, Glu109, Lys114 |
Control: SEL24-B489 (76286825) | Tye36, Val39, Leu156 | ||
STAT3 (6NJS: 2.70 Å) | Arg609, Ser611, Glu612, Ser613, Gln644, Pro639, Glu638, Ser636, Val637, Tyr657 | Query and Control FDA-Approved Drug: Diosmetin (5281612) | Leu525, Ala505, Trp501, Thr526, Ser540, Asn538, Glu506 |
Control (5284513) | Ser381, Lys488, Leu438, His457, Val490, His437 | ||
PIM1 (1XR1: 2.10 Å) | Gly50, Ile185, Val52, Glu121, Leu174, Arg122, Ala65, Leu44, Lys67, Arg73 | Query: Tricetin (5281701) | Gly45, Val52, Ala65, Glu121, Leu174, Ile185 |
Control: SEL24-B489 (76286825) | Leu44, Val52, Leu174, Ile185, Asp186 | ||
PIK3CA (4JPS: 2.20 Å) | Tyr836, Ile848, Ile800, Lys802, Ile932, Met772, Val850, His855, Met922, Val851, Ser854, Gln859 | Query: Tricetin (5281701) | His676, Lys672, Asp843, Ile713, Val845, Asn803, Asp717 |
Control: Alpelisib (56649450) | Gln630, Lys271, Asn822, Glu821, Phe666, Leu755 | ||
PIK3CD (5UBT: 2.83 Å) | Met752, Pro758, Lys779, Ile825, Ile777, Ile910, Tyr813, Met900, Asp832, Trp760, Glu826, Val828 | Query: Tricetin (5281701) | Leu583, Glu622, Glu628, Cys627, Cys590 |
Control: Leniolisib (57495353) | Lys620, Trp442, Tyr467, Pro443, Val445 |
