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All Journal Jurnal Kimia Riset Acta Chimica Asiana
‘Aini, Zakiyyah Qurrotul
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Chemistry

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Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment Farid, Muhammad; Al Madury, Shalahuddin; Muslim, Ahmad Suriyadi; ‘Aini, Zakiyyah Qurrotul
Acta Chimica Asiana Vol. 8 No. 1 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i1.235

Abstract

Leukemia is one type of cancer with a high mortality rate, caused by the proliferation of abnormal white blood cells that disrupt hematopoiesis function. Conventional therapies, such as chemotherapy and targeted therapy, often face challenges in the form of side effects and drug resistance. This study aims to evaluate the potential of Catharanthus roseus as a leukemia therapeutic agent through in silico. The docking process uses autodock, and ADMET prediction uses SwissADME and PKCMS. The study used the ABL1 protein (PDB ID: 4TWP) as a target with active compounds of Catharanthus roseus. The validation process of the docking method showed an RMSD value of 0.705 Å, indicating that the method used was valid. The results of the docking simulation showed that vindoline had the best affinity after native ligands with a binding energy of -8.64 kcal/mol, followed by catharanthine -6.16 kcal/mol and tryptophan -3.87 kcal/mol. ADMET prediction analysis showed that vindoline and catharanthine had promising pharmacokinetic and toxicity profiles, such as good blood-brain barrier (BBB) permeability and did not inhibit the CYP3A4 enzyme. These results indicate that vindoline and catharanthine are potential alternative leukemia treatments with high efficacy and low risk of side effects. This study provides a basis for further exploration of Catharanthus roseus in the development of effective and safe leukemia therapies.
Unraveling the Therapeutic Potential of Andrographis paniculata for Tuberculosis: Molecular Docking Study Farid, Muhammad; Al Madury, Shalahuddin; Muslim, Ahmad Suriyadi; ‘Aini, Zakiyyah Qurrotul
Jurnal Kimia Riset Vol. 10 No. 1 (2025): June
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkr.v10i1.69932

Abstract

Tuberculosis (TB) remains a global health challenge with increasing drug resistance. This study aims to explore the potential of Andrographis paniculata as an alternative anti-TB therapy through an in silico approach. The study was conducted using the molecular docking method using Biovia Discovery Studio, AutoDock 1.5.7, and ChemDraw 3D software. The target proteins analyzed were 1TYP and 3R6C. which play a role in the biosynthesis of Mycobacterium tuberculosis cell walls. The docking results showed that dehydroandrographolide and neoandrographolide compounds have lower binding energies than ethambutol, with ΔG values of -9.54 kcal/mol and -9.04 kcal/mol at 3R6C, respectively. Stable hydrogen and non-hydrogen interactions indicate a stronger inhibitory potential against protein targets. Pharmacokinetic analysis through SwissADME and PKCMS confirmed that this compound meets Lipinski's Rule of 5 criteria, and has lower toxicity compared to conventional TB drugs. Thus, this study provides new insights into the development of natural compound-based TB therapy, which is potentially more effective and has minimal side effects. Further studies are needed to confirm the activity of this compound through in vitro and in vivo tests.
Co-Authors Ahmad Suriyadi Muslim Al Madury, Shalahuddin Muhammad Farid