Page 159 - EJMO-9-1

Eurasian Journal of Medicine and
Oncology
Potential of flavonoids against glioblastoma

A C

B D

Figure 2. 2D interactions between ligand and amino acid residues along with 3D conformation of ligands within the binding cavity. (A) Visual representation
of Compound 2 within the binding pocket of AKT1 (3O96). (B) Visual representation of Compound 1 within the binding pocket of mTOR (PDB ID:
5OQ4). (C) Visual representation of co-crystal ligand (CLL) within the binding pocket of AKT1 (PDB ID: 3O96). (D) Visual representation of CCL within
the binding pocket of mTOR (PDB ID: 5OQ4).
Abbreviation: PDB: Protein Data Bank.
Table 4. Pharmacological evaluation of bioactive flavonoids (Compounds 1 and 2) based on various parameters, accessed
through SwissADME
Physiochemical properties
Compound Molecular No. of heavy No. of rotatable H‑bond acceptors H‑bond donors TPSA (Å)
weight (g/mol) atoms bonds
1 286.24 21 1 6 4 111.13
2 316.26 23 2 7 4 120.36
Lipophilicity
Compound Log P o/w Log P o/w Log P (WLOGP) Log P o/w Log P o/w Consensus log P o/w
o/w
(iLOGP) (XLOGP3) (MLOGP) (SILICOS‑IT)
1 1.86 2.53 2.28 −0.03 2.03 1.73
2 1.59 1.94 2.29 −0.31 2.06 1.52
Water solubility and medicinal chemistry
Compound Log S (ESOL) Log S (Ali) Log S (SILICOS‑IT) PAINS Brenk Synthetic
accessibility
1 −3.71 −4.51 −3.82 1 1 3.02
2 −3.41 −4.09 −3.94 1 1 3.28
Drug‑likeness
Compound Lipinski Ghose Veber Egan Bioavailability Log K (cm/s)
P
score
1 Yes Yes Yes Yes 0.55 −6.25
2 Yes Yes Yes Yes 0.55 −6.85
Abbreviations: H-bond: Hydrogen Bond; Log: Logarithm; Log Kp: Skin permeability coefficient; Log S: Logarithm of solubility; o/w: Octanal-water
partition; PAIN: Pan-Assay Interference Compound; TPSA: Total polar surface area.

Volume 9 Issue 1 (2025) 151 doi: 10.36922/ejmo.5768