Begum, Taslima and Ahmed, Qamar Uddin and Helal Uddin, A.B.M. and Arzmi, Mohd Hafiz and Ali Shah, Syed Adnan and Othman, Fezah and Sarian, Murni Nazira and Mia, Md. Abdur Rashid and Khattak, Muhammad Muzaffar Ali Khan (2026) Exploring the anti-melanoma and anti-breast cancer potential of Mitragyna speciosa (Korth.) Havil. leaf constituents using In Silico approaches. International Journal of Allied Health Sciences, 10 (2). pp. 3420-3435. E-ISSN 2600-8491
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Abstract
Background: The incidence of melanoma and breast cancer globally are increasing at an alarming rate. However, many existing anticancer drugs are losing efficacy due to increasing drug resistance and are often accompanied by unavoidable side effects. This growing challenge underscores the urgent need for novel and selective anticancer therapies. Traditional medicinal plants, such as kratom (Mitragyna speciosa (Korth.) Havil.), offer promising avenues for drug discovery in this regard. Methods: This study explored the in silico anticancer potential of compounds identified in M. speciosa leaf extract using quadrupole time-of-flight liquid chromatography-mass spectrometry (Q-ToF-LCMS) analysis, alongside their physicochemical and pharmacokinetic parameters, to determine their suitability as lead candidates for anticancer drug development. A crude extract was prepared from kratom leaves using 100% methanol through ultrasound-assisted extraction yielding a 100% methanolic ultrasoundassisted extract with a recovery rate of 26.14%. The compounds were then screened in silico against two cancer-related proteins (PDB IDs: 3OG7 and 3ERT) to evaluate their potential against melanoma and breast cancer. Results: The identified phenolic, flavonoid, and alkaloidal compounds showed strong binding interactions with the melanoma target. Physicochemical and absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions revealed the potential of scopolin and 17-Oacetylajmaline as lead molecules for the development of new anticancer drugs to treat melanoma and breast cancer. Conclusion: The current study has identified promising lead compounds for the development of novel anticancer agents, providing a basis for future research on kratom-based anticancer drug discovery.
| Item Type: | Article (Journal) |
|---|---|
| Uncontrolled Keywords: | Cancer, kratom, melanoma, breast cancer, in silico, binding affinity, druglikeness. |
| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica R Medicine > RS Pharmacy and materia medica > RS403 Materia Medica-Pharmaceutical Chemistry |
| Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): | Kulliyyah of Allied Health Sciences Kulliyyah of Allied Health Sciences > Department of Nutrition Sciences Kulliyyah of Dentistry Kulliyyah of Dentistry > Department of Fundamental Dental and Medical Sciences Kulliyyah of Pharmacy Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry |
| Depositing User: | Dr Qamar Uddin Ahmed |
| Date Deposited: | 06 Aug 2026 22:38 |
| Last Update: | 06 Aug 2026 22:38 |
| Queue Number: | 2026-08-Q4509 |
| URI: | http://irep.iium.edu.my/id/eprint/130504 |
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