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All Journal ad-Dawaa : Journal of Pharmaceutical Sciences
Alrayan, Reza
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Biochemistry, Genetics & Molecular Biology Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology

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Aaptamine Enhanced Doxorubicin Activity on B-Cell Lymphoma 2 (Bcl-2): A Multi-Structural Molecular Docking Study Setiawansyah, Arif; Susanti, Gita; Alrayan, Reza; Hadi, Ismanurrahman; Ikhlas Arsul, Muhammad; Luthfiana, Dewi; Wismayani, Leni; Hidayati, Nurul
Ad-Dawaa: Journal of Pharmaceutical Sciences Vol. 7 No. 1 (2024)
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/djps.v7i1.46796

Abstract

Doxorubicin, a widely used chemotherapeutic agent, targets Bcl-2, but its efficacy can be limited by drug resistance. Its combination with natural derived compound can be a therapeutic approach to overcome this problem. This study aimed to investigate the molecular interactions and binding affinities of aaptamine and doxorubicin with Bcl-2 using molecular docking simulations, and to evaluate the potential synergistic effects of their combination. Molecular docking studies were performed to predict the binding modes and affinities of aaptamine and doxorubicin along with their combination to Bcl-2. Molecular docking simulation results showed that aaptamine binds to the BH3 binding groove of Bcl-2, forming key interactions with residues like Asp70, Tyr67, Phe112 and Glu111. Aaptamine stabilized the binding of doxorubicin to Bcl-2 through hydrophobic bonding and van der Waals interactions, resulting in enhanced binding affinity. The combination of aaptamine and doxorubicin exhibits synergistic anticancer effects by enhancing the binding affinity of doxorubicin to Bcl-2. Molecular docking simulations provided insights into the stabilizing interactions between aaptamine, doxorubicin, and Bcl-2, suggesting a potential strategy for overcoming Bcl-2-mediated drug resistance in cancer. However, further in vitro investigation is needed to be implemented.
Prediction Activity Pharmacology and Molecular Docking of Secondary Metabolite Compounds of Tamarind Leaves (Tamarindus indica) as Anticancer Muslikh, Faisal Akhmal; Riwanti, Pramudita; Alrayan, Reza
Ad-Dawaa: Journal of Pharmaceutical Sciences Vol. 8 No.1 (2025)
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/djps.v8i1.57090

Abstract

Introduction: Cancer remains one of the leading causes of morbidity and mortality worldwide, with incidence and death rates increasing annually. One of the most effective therapeutic targets for cancer is the Epidermal Growth Factor Receptor (EGFR). However, the use of synthetic EGFR inhibitors is often associated with significant side effects.  Aims: This study aims to evaluate the potential of compounds derived from Tamarindus indica (tamarind) leaves as anticancer agents through an in silico approach, including pharmacological activity prediction (PASS) and molecular docking against the EGFR receptor.  Methods: Pharmacological activities were predicted using the Way2Drug webtool, while molecular docking analysis was performed using Molegro Virtual Docker (MVD).  Result: The PASS prediction results indicated that the compounds in Tamarindus indica leaves possess a broad spectrum of anticancer activities. Docking analysis revealed that isovitexin exhibited the lowest rerank score among the test compounds and controls (erlotinib and the native ligand), indicating stronger binding affinity to EGFR. Conclusion: These findings support the potential of tamarind leaves, particularly isovitexin, as a promising computationally-predicted anticancer therapeutic candidate.
Co-Authors Arif Setiawansyah Faisal Akhmal Muslikh Gita Susanti, Gita Hadi, Ismanurrahman Ikhlas Arsul, Muhammad Luthfiana, Dewi Nurul Hidayati Pramudita Riwanti Wismayani, Leni