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Saeful Amin
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Literature Review: Integration Of Molecular Docking, ADMET Prediction, And Chemical Modification Of Indonesian Natural Compounds As Anticancer Candidates Saeful Amin; Riski Fauzi; Gita Syifa Salsabilla; Silka Gina Fitriyani
International Journal of Health Engineering and Technology Vol. 5 No. 1 (2026): IJHET MAY 2026
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55227/ijhet.v5i1.821

Abstract

As one of the highest drivers of mortality at the global level, cancer is identified through unregulated cell proliferation. This condition urges researchers to immediately find new therapeutic agents that have a superior safety and efficacy profile. This review analyzes the (CADD) approach, especially the integration of molecular docking, ADMET prediction, and chemical modification, as an important strategy in exploring Indonesian natural product compounds as anticancer candidates. This research aims to review the integrative role of these three approaches in increasing the potential of natural compounds as lead compounds. The method used is a systematic literature review from the Google Scholar and PubMed databases. The results of a review of various studies show that the in silico approach via molecular docking has succeeded in identifying potential compounds such as squalene, berberine, and quercetin with high binding affinity to cancer targets such as NUDT5, HER2, and EGFR. ADMET prediction and drug-likeness testing (Lipinski's Rule) confirm the pharmacokinetic and safety profiles of drug candidates. Furthermore, chemical modifications to lead compounds such as curcumin and gallic acid were proven to increase significantly stability and cytotoxic activity. The integration of this method makes an important contribution in accelerating the discovery of new drugs, reducing research costs, and increasing the opportunities.
Review Of Natural Compounds And Medicinal Chemistry Approaches In Drug Development Saeful Amin; Hilna Putri Herlina; Wulandari Wulandari; Miela Agustin
International Journal of Health Engineering and Technology Vol. 5 No. 1 (2026): IJHET MAY 2026
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55227/ijhet.v5i1.844

Abstract

The increasing prevalence of degenerative and infectious diseases has encouraged the development of more effective, selective, and safer therapeutic agents. Natural compounds and medicinal chemistry approaches have demonstrated considerable potential in modern drug discovery due to their diverse pharmacological activities and structural complexity. This study aims to review the role of bioactive   natural compounds and computational approaches in contemporary drug development. The method employed was a literature review based on recent scientific publications discussing medicinal chemistry, molecular docking, quantitative structure–activity relationship analysis, artificial intelligence-assisted drug design, and nanoformulation strategies. The findings indicate that several natural compounds, particularly flavonoids and quercetin, exhibit promising anticancer, antidiabetic, antioxidant, and antibacterial activities through interactions with various biological targets. Computational approaches such as molecular docking, virtual screening, predictive modeling, and deep QSAR were shown to improve the efficiency of lead identification and molecular optimization. Furthermore, nanoformulation systems contribute to enhancing bioavailability, molecular stability, and therapeutic effectiveness of bioactive compounds. Despite these advantages, challenges including compound complexity, ADMET limitations, and the necessity for experimental validation remain important considerations in drug development. In conclusion, the integration of natural compounds, medicinal chemistry, and computational technologies provides significant opportunities for accelerating and optimizing modern drug discovery and development.
A Literature Review On The Structure-Activity Relationship (SAR) Approach In The Optimization And Development Of Anticancer Compounds As Drug Candidates Saeful Amin; Annisa Nurwafi; Jingga Ramdhina; Putri Nuraisyah
International Journal of Health Engineering and Technology Vol. 5 No. 1 (2026): IJHET MAY 2026
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55227/ijhet.v5i1.870

Abstract

Cancer is one of the leading causes of death worldwide, with increasing incidence and mortality rates, highlighting the urgent need for more effective and selective therapeutic strategies. One widely used approach in medicinal chemistry is the Structure–Activity Relationship (SAR), which aims to understand the relationship between the chemical structure of compounds and their biological activity. This study aims to analyze the role of the SAR approach in the optimization and development of anticancer compounds as drug candidates through a literature review of 15 scientific journals. The method used is a descriptive-comparative approach by evaluating parameters such as compound structure, types of substituents, biological activity, and mechanisms of action. The results indicate that structural modifications, including the addition of hydroxyl, methoxy, and halogen groups, as well as molecular hybridization strategies, significantly enhance anticancer activity, as reflected by IC₅₀ values ​​in the micromolar to nanomolar range. Furthermore, modified compounds tend to exhibit higher selectivity and more specific mechanisms of action toward biological targets. Therefore, the SAR approach is proven to be effective as a foundation for the rational design of more optimal anticancer compounds. The implications of this study suggest that integrating SAR with biological evaluation and formulation development may lead to more effective and safer anticancer drug candidates.
Co-Authors Annisa Nurwafi Gita Syifa Salsabilla Hilna Putri Herlina Jingga Ramdhina Miela Agustin Putri Nuraisyah Riski Fauzi Silka Gina Fitriyani Wulandari Wulandari