Throughout history, humans have heavily relied on plants for both nourishment and the treatment of diseases. Breast cancer chemotherapies are expensive, have side effects, and may develop resistant cells. This shows the need for natural therapies to reduce the side effects of pharmacological remedies. Our objective was to isolate phytochemicals from the ethanol extract of the Eugenia uniflora plant. Another objective was to assess the antioxidant activity of the crude ethanolic extract of E. uniflora leaves and predict the drug-likeness, pharmacokinetics, and binding potentials of the identified phytochemicals as anti-breast cancer agents. From the results, fifteen phytochemicals were isolated and identified. The average total phenolic content (TPC), total flavonoid content (TFC), radical scavenging activity (DPPH), and ferric reducing antioxidant power (FRAP) values for the ethanol extract were 119.5 mg GAE/g, 141.16 mg GAE/g, 37.8 µg/mL, and 7.2 mmol/g, respectively. The chemical composition revealed 15 compounds: 3-Undecene, Acetic acid, Benzofuran, Hydroquinone, alpha-L-Galactopyranose, Methyl hexofuranoside, Nonadecanoic acid, 10-Octadecenoic acid, 2-Nonen-1-ol, Z-8-Methyl-9-tetradecenoic, 10-Undecenal, 2-Octylcyclopropene-1-heptanol, 1,5-Cyclododecadiene, Allantoic acid, and Stearic acid hydrazide. The drug-likeness and ADME properties of the fifteen identified compounds revealed non-violation of Lipinski's rules of five requirements. The docking screening of the fifteen identified phytochemicals with the human placental aromatase target revealed Stearic acid hydrazide, with the highest binding affinity of −7.86 kcal/mol, which can serve as a competitive aromatase inhibitor. The in-silico study gave a high probability that some of these compounds could be used as aromatase inhibitors and thus play a role in treating breast cancer. As far as we are aware, there has been no prior research conducted on the potential inhibitory effects of certain compounds found in E. uniflora on the aromatase enzyme.
Citation: Abdulrahman Mahmoud Dogara, Ateeq Ahmed Al-Zahrani, Sarwan W. Bradosty, Saber W. Hamad, Aisha Abdullahi Mahmud, Hussain D. Almalki, Mustapha Abdullahi, Abubakar Abdullahi Lema, Hasan Nudin Nur Fatihah. In-vitro biological activity and in-silico studies of some volatile phytochemicals from the ethanol extract of Eugenia uniflora[J]. AIMS Molecular Science, 2024, 11(3): 303-321. doi: 10.3934/molsci.2024018
Throughout history, humans have heavily relied on plants for both nourishment and the treatment of diseases. Breast cancer chemotherapies are expensive, have side effects, and may develop resistant cells. This shows the need for natural therapies to reduce the side effects of pharmacological remedies. Our objective was to isolate phytochemicals from the ethanol extract of the Eugenia uniflora plant. Another objective was to assess the antioxidant activity of the crude ethanolic extract of E. uniflora leaves and predict the drug-likeness, pharmacokinetics, and binding potentials of the identified phytochemicals as anti-breast cancer agents. From the results, fifteen phytochemicals were isolated and identified. The average total phenolic content (TPC), total flavonoid content (TFC), radical scavenging activity (DPPH), and ferric reducing antioxidant power (FRAP) values for the ethanol extract were 119.5 mg GAE/g, 141.16 mg GAE/g, 37.8 µg/mL, and 7.2 mmol/g, respectively. The chemical composition revealed 15 compounds: 3-Undecene, Acetic acid, Benzofuran, Hydroquinone, alpha-L-Galactopyranose, Methyl hexofuranoside, Nonadecanoic acid, 10-Octadecenoic acid, 2-Nonen-1-ol, Z-8-Methyl-9-tetradecenoic, 10-Undecenal, 2-Octylcyclopropene-1-heptanol, 1,5-Cyclododecadiene, Allantoic acid, and Stearic acid hydrazide. The drug-likeness and ADME properties of the fifteen identified compounds revealed non-violation of Lipinski's rules of five requirements. The docking screening of the fifteen identified phytochemicals with the human placental aromatase target revealed Stearic acid hydrazide, with the highest binding affinity of −7.86 kcal/mol, which can serve as a competitive aromatase inhibitor. The in-silico study gave a high probability that some of these compounds could be used as aromatase inhibitors and thus play a role in treating breast cancer. As far as we are aware, there has been no prior research conducted on the potential inhibitory effects of certain compounds found in E. uniflora on the aromatase enzyme.
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Figures(6) / Tables(3)
Abdulrahman Mahmoud Dogara, Ateeq Ahmed Al-Zahrani, Sarwan W. Bradosty, Saber W. Hamad, Aisha Abdullahi Mahmud, Hussain D. Almalki, Mustapha Abdullahi, Abubakar Abdullahi Lema, Hasan Nudin Nur Fatihah. In-vitro biological activity and in-silico studies of some volatile phytochemicals from the ethanol extract of Eugenia uniflora[J]. AIMS Molecular Science, 2024, 11(3): 303-321. doi: 10.3934/molsci.2024018
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