Page 130 - EJMO-9-2

Eurasian Journal of Medicine and
Oncology
Anticancer effects of phytocomposites

Table 1. Simplified Molecular Input Line Entry (SMILE) System form of phytocompounds tecomaquinone I, brevilin A,
erybraedin A, evodiamine, and sumadain C
Phytocompound SMILE
Tecomaquinone I CC (C)=C[C@@H] 1Oc2c (c3c (c4ccccc24) OC (C)(C) C=C3) C2=C1C(=O) c1ccccc1C2=O
Brevilin A C/C=C(/C) C(=O) O[C@H] 1[C@@H] 2[C@H](C) C(=O) O[C@@H] 2C[C@@H](C)[C@@H] 2C=CC(=O)[C@@]12C
Erybraedin A CC (C)=CCc1c (O) ccc2c1O[C@H] 1c3ccc (O) c (CC=C (C) C) c3OC[C@@H] 21
Evodiamine CN1c2ccccc2C(=O) N2CCc3c([nH] c4ccccc34)[C@@H] 21
Sumadain C CC (C)[C@H] 1C=C[C@]2(C) Oc3c (C(=O)/C=C/c4ccccc4) c (O) cc (O) c3[C@H] 2C1

Figure 1. The structures of phytocompounds tecomaquinone I, brevilin A, erybraedin A, evodiamine, and sumadain C
bond acceptors, and hydrogen bond donors. The target
protein and each phytocompound combination were
docked using SwissDock software to evaluate their binding
affinities.

3. Results
To assess the anticancer potential of selected
phytocompounds, molecular docking was employed to
evaluate their binding affinities with the target protein
HRAS. The results showed that the binding affinities ranged
from −7.25 to −18.71 kcal/mol. The pharmacokinetic
properties of the selected phytocompounds, including log
P values, TPSA values, bioavailability, and gastrointestinal
absorption, were also analyzed. The details of these
parameters for the selected 20 phytocompounds are
Figure 2. The structure of the Harvey rat sarcoma viral oncogene protein
given in Table 2. The structure of the docked protein and
phytocompounds is shown in Figure 3.
(Lipinski, Ghose, Veber, Egan, Muegge). The log P value
is a measure of lipophilicity, while the TPSA value is the 4. Discussion
measure of the drug’s bioavailability and its ability to Oral squamous cell carcinoma has a significant mortality
penetrate biological barriers. The rules of drug likeliness rate that is well-known. Several current treatment
help determine the pharmacokinetics of a drug. The approaches for the disease include surgical intervention,
Lipinski rule assesses whether a chemical compound with radiation, and chemotherapy. However, existing
certain pharmacological or biological activity possesses chemotherapy medications have excruciating side effects
chemical properties and physical properties that would that reduces the quality of life for patients. Therefore,
likely make it orally active in humans. The Ghose rule pharmacologically active phytocompounds have gained
predicts drug likeliness based on factors such as molecular increasing importance due to their lower adverse effects
weight, molar refractivity, predicted log P value, and compared to current treatment modalities.
the total number of atoms. The Veber rule determines a
molecule’s oral bioavailability based on its structure, while Genes contain the information necessary to produce
the Egan rule predicts oral absorption using molecular proteins. Gene mutations can alter the way proteins
weight, log P, hydrogen bond donors, hydrogen bond function and some mutations may cause proteins to
acceptors, and TPSA value. The Muegge rule predicts drug function abnormally, transforming normal cells into
likeliness using molecular weight, Xlog P, TPSA, number cancer cells. RAS is a proto-oncogene that is frequently
of rings, carbons, heteroatoms, rotatable bonds, hydrogen mutated in cancer, with mutations observed in 10 – 30%

Volume 9 Issue 2 (2025) 122 doi: 10.36922/ejmo.7073