Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

Abdullahi, Sagiru Hamza; Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello

doi:10.1186/s42269-022-00869-y

Bulletin of the National Research Centre

Table 9 Docking scores and various kinds of interactions of the designed chromen-2-ones and the active site of the ER⁺ receptor

From: Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

S/nos	MolDock score	Rerank score	Amino acid residues	Categories	Interaction type
6	− 142.117	− 99.5654	TYR526 LYS529 CYS530 LYS531 VAL533 MET522 TYR526 LEU354 LEU536 VAL533 MET522	Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl
8	− 166.475	− 102.019	LEU536 VAL534 GLU380 MET343 MET522 TRP383 LEU525 TYR526 LYS529 CYS530 VAL533 MET528 ALA350 LEU525 LEU536	Hydrogen bond Hydrogen bond Hydrogen bond Other Other Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Conventional Carbon–hydrogen Carbon–hydrogen Pi-sulfur Pi-sulfur Pi-Pi stacked Amide-Pi stacked Amide-Pi stacked Alkyl Alkyl Alkyl Alkyl Pi-alkyl Pi-alkyl Pi-alkyl
11	− 154.303	− 104.61	TRP383 MET343 THR347 VAL534 THR347 ASN519 MET522 LEU525 TYR526 ALA350 TRP383 MET522 LEU536 LEU525 LYS529	Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Other Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Conventional Conventional Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Pi-sulfur Amide-Pi stacked Amide-Pi stacked Alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl
12	− 170.357	− 117.531	HIS524 GLY420 -GLU353 ASP351 MET343 LEU346 THR347 ALA350 LEU354 LEU536 LEU387 MET388 LEU346 MET421 LEU525 LEU346 LEU391 ALA350	Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Other Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Conventional Carbon–hydrogen Carbon–hydrogen Carbon–hydrogen Pi-sulfur Amide-Pi stacked Amide Pi-stacked Alkyl Alkyl Alkyl Alkyl Alkyl Alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl
Reference compound (10)	− 142.022	− 108.524	CYS530 LEU525 THR347 LEU346 ALA350 LEU525 LYS529 CYS530 LEU525	Hydrogen bond Hydrogen bond Hydrogen bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Conventional Conventional Carbon–hydrogen Alkyl Alkyl Alkyl Pi-alkyl Pi-alkyl Pi-alkyl
Original Tamoxifen			ARG394 GLU353 ASP351 MET343 LEU346 LEU346 ALA350 LEU387 LEU346 LEU525 MET421	Hydrogen bond Hydrogen bond Hydrogen bond Other Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Conventional Conventional Carbon–hydrogen Pi-sulfur Amide-Pi stacked Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl
Redocked Tamoxifen	− 155.184	− 114.415	ASP351 MET388 MET421 ILE424 LEU428 ALA350 LEU525 MET421 LEU346 LEU387	Hydrogen bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic	Carbon–hydrogen Alkyl Alkyl Alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl

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