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All Journal Borneo Journal of Pharmacy Genbinesia Journal of Biology
Aini, Nur Sofiatul
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Health Professions Immunology & microbiology Medicine & Pharmacology

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Molecular Docking Analysis of Flavonoids from Syzygium cumini (L.) Skeels: Proapoptotic Potential as an Anticancer Mechanism Aini, Nur Sofiatul; Ansori, Arif Nur Muhammad; Widyananda, Muhammad Hermawan; Kharisma, Viol Dhea; Murtadlo, Ahmad Affan Ali; Herdiansyah, Mochammad Aqilah; Rebezov, Maksim; Burkov, Pavel; Gudz, Petr; Derkho, Marina; Bezhinar, Tatyana; Maksimiuk, Nikolai; Sazali, Munawir; Purnobasuki, Hery; Rollando, Rollando; Khairullah, Aswin Rafif; Sucipto, Teguh Hari
Borneo Journal of Pharmacy Vol. 8 No. 3 (2025): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v8i3.9843

Abstract

Non-small cell lung cancer (NSCLC) presents a significant global health challenge, with its prevalence and mortality rates rising steadily. In Indonesia, Syzygium cumini (L.) Skeels, known for its flavonoid richness, has a long history in traditional medicine. However, its specific mechanisms of action against cancer, particularly in inducing apoptosis in NSCLC, have not been fully elucidated. This study utilized an in silico approach to evaluate the pro-apoptotic potential of S. cumini flavonoids against NSCLC by targeting key proteins: Bcl-2, Bax, and Caspase-3. We retrieved flavonoid structures from PubChem and protein data from the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB). The drug-likeness of these compounds was assessed using Swiss ADME, adhering to Lipinski's rule of five, while their anti-NSCLC probability was predicted using PASS Online. Molecular docking and screening were performed with PyRx, and the results were visualized using Discovery Studio. Our findings identified epigallocatechin 3-O-gallate and ellagic acid as the most promising anti-NSCLC candidates. Ellagic acid demonstrated the strongest binding affinity to Caspase-3, suggesting a potent pro-apoptotic effect. Epigallocatechin 3-O-gallate, on the other hand, exhibited the lowest binding energy across multiple target proteins, particularly Bcl-2 and Bax, indicating its broad pro-apoptotic potential. These results collectively suggest that flavonoids from S. cumini may hold significant promise as a source of novel anti-NSCLC agents, warranting further in vitro and in vivo investigations.
Phytofluene from Physalis peruviana as promising anti-TB via InhA of Mycobacterium tuberculosis target: an in silico research Prastiyanto, Muhammad Evy; Aini, Nur Sofiatul; Yuanita Rachmawati
Genbinesia Journal of Biology Vol. 1 No. 2 (2022): March 2022
Publisher : Generasi Biologi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55655/genbinesia.v1i2.47

Abstract

Tuberculosis (TB) is an infectious disease after severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) in developed countries including Indonesia. Drug resistance becomes major issue worldwide and needs prospective therapeutics development. Plant with medicinal properties including Physalis peruviana is one the promising object to be new anti-TB drug candidate. This study aimed to analyze the inhibitory activity of anti-TB agents from aerial parts of P. peruviana. Ligand and protein samples were obtained from PubChem and RCSB PDB, respectively. The bioactive compounds were evaluated their antibacterial prediction and drug-likeness properties throughout PASS Online and SwissADME webservers. Selected ligands then docked via PyRX and measured the output by binding affinity. Visualization of the best outputs was carried out using BIOVIA Discovery Studio. The result showed that phytofluene had the lowest binding affinity topping the isoniazid as control with -7.2 and -5.1 kcal/mol after targeting enoyl-[acyl-carrier-protein] reductase (InhA) protein of Mycobacterium tuberculosis. This concluded that phytofluene functioned as predictive anti-TB therapeutic candidate. Further in vitro and in vivo studies are needed to validate this outcome.
Virtual screening of phytochemical compounds from Physalis peruviana as perspective anti-schistosomiasis M. Ainul Mahbubillah; Aini, Nur Sofiatul; Prastiyanto, Muhammad Evy
Genbinesia Journal of Biology Vol. 1 No. 3 (2022): July 2022
Publisher : Generasi Biologi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55655/genbinesia.v1i3.48

Abstract

Schistosomiasis is a neglected tropical disease (NTD) causing by a Schistosoma japonicum parasite via Oncomelania hupensis snails. Even if the the number of cases decreases significantly, there is still drawbacks of conventional medication. Physalis peruviana is promising plant that rich phytochemicals as prospective drug candidiate of schistosomiasis. This study aimed to virtually screen the inhibitory activity of anti-schistososmiasis agents derived from P. peruviana body portion. Compound data were mined from PubChem and assessed their drug properties and target prediction using SwissADME and PASSOnline. Selected phytochemical compounds were screen the pharmacokinetics and toxicity by admetsar webserver. 1,2-benzenedicarboxylic acid and docosane was final filtered compounds as promising anti-schistosomiasis target. Daily dose arrangement should be confirmed through in vitro and in vivo because of the hepatoxicity characteristics of the compounds. Protein kinases of helminth projected to be next protein target of alternative therapeutics for vital roles in organism. To be concluded, 1,2-benzenedicarboxylic acid and docosane is functioned as anti-schistosomiasis candidates with further validation in different analyses.
In silico research of anti-CHIKF phytoconstituent-based from Physalis peruviana leaves via molecular docking and dynamics analyses Setiyowati, Putri Ayu Ika; Mahbubillah, M. Ainul; Aini, Nur Sofiatul; Rachmawati, Yuanita
Genbinesia Journal of Biology Vol. 3 No. 1 (2023): November 2023
Publisher : Generasi Biologi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55655/genbinesia.v3i1.62

Abstract

Chikungunya fever (CHIKF) is an infectious disease that has similar symptoms with dengue fever (DF). Several drugs have been offered to treat both dengue (DENV) and chikungunya virus (CHIKV). Investigating anti-CHIKF potential from nearby plants is one strategy to produce potential drug to reduce CHIKF in endemic countries. Physalis peruviana is one the promising object to be new anti-CHIKV drug candidate. This study aimed to analyze the anti-CHIKV agents from leaf parts of P. peruviana. Ligand and protein samples were collected from multiple sources. The phytoconstituents were evaluated their drug-likeness properties throughout SwissADME webservers. Selected ligands then docked via PyRX and measured the output by binding affinity. Visualization of the best outputs was carried out using BIOVIA Discovery Studio. CABS-flex was carried out to screen the RMSF of molecular dynamics activity of the best complex. The result showed that 1,2-benzenecarboxylic acid had the lowest binding affinity following suramin as control with -5.1 and -11.1 kcal/mol after targeting E2 domain protein of CHIKV. This led to the conclusion that 1,2-benzenecarboxylic acid could be forecast as predictive anti-CHIKF therapeutic candidate. Additional in vitro and in vivo studies are needed to validate this outcome.
3,3-dimethyl-octane from Physalis peruviana as promising anti-DENV via ADMET prediction of pkCSM open webserver Prastiyanto, Muhammad Evy; Solekha, Rofiatun; Rohmah, Laila Ainur; Yuanita Rachmawati; Aini, Nur Sofiatul
Genbinesia Journal of Biology Vol. 3 No. 1 (2023): November 2023
Publisher : Generasi Biologi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55655/genbinesia.v3i1.63

Abstract

Dengue is caused by the dengue virus (DENV) and being prevalent in 100 tropical and subtropical countries including Indonesia. This disease is spread by Aedes mosquitoes. There is currently no clinically authorized medicine to treat the dengue fever. Physalis peruviana has ethnomedicine application and noted for its antioxidant activities. This study purpose to investigate the pharmacokinetics or ADMET of anti-DENV from leaf parts of P. peruviana. The phytoconstituents data were gathered from multiple sources. The drug property and ADMET prediction were assessed using pkCSM. Following online screening, 3,3-dimethyl-octane functioned as predictive anti-DENV therapeutic candidate. Further dry and wet lab studies are needed to validate this finding.
Medicinal importance of Cassia alata L. (Fabaceae): A comprehensive review Turista, Dora Dayu Rahma; Lathifah, Qurrotu A’yunin; Puspitasari, Eka; Murtadlo, Ahmad Affan Ali; Aini, Nur Sofiatul
Genbinesia Journal of Biology Vol. 3 No. 2 (2024): March 2024
Publisher : Generasi Biologi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55655/genbinesia.v3i2.68

Abstract

Cassia alata included in the Fabaceae family which spread in tropical and humid areas. All part of the C. alata contains phytochemical so that C. alata is potential medicinal plants. Leaves extract was reported to produce flavonoids, alkaloid, tannin, and cynogenic glycoside. Stems extract contains alkaloid, flavonoid, saponins, oxalate, pheno, and tannin. Roots extract contains alkaloid, saponins, flavonoids, tannins, and phenols. Flower contains saponin, tannin, anthraquinones, flavonoid, glicoside, steroid, and volatile oil. C. alata has been reported to be antiinflamatory, antioxidant, antibacterial, antifungal, antiviral, antiparasitic, antitumor, anticancer, antidiabetic, hepatoprotective, and have a laxative effect. The aim of this study is to give a sneak peek view on C. alata’s taxonomy, distribution, phytochemical, pharmacological activities, and the toxicological effects.
Co-Authors Adi Sofyan Ansori, Muhammad Bezhinar, Tatyana Burkov, Pavel Derkho, Marina Eka Puspitasari, Eka Gudz, Petr Herdiansyah, Mochammad Aqilah Hery Purnobasuki Khairullah, Aswin Rafif Kharisma, Viol Dhea Lathifah, Qurrotu A’yunin M. Ainul Mahbubillah Mahbubillah, M. Ainul Maksimiuk, Nikolai Munawir Sazali Murtadlo, Ahmad Affan Ali Prastiyanto, Muhammad Evy Rebezov, Maksim Rohmah, Laila Ainur Rollando, Rollando Setiyowati, Putri Ayu Ika Solekha, Rofiatun Teguh Hari Sucipto, Teguh Hari Turista, Dora Dayu Rahma Widyananda, Muhammad Hermawan Yuanita Rachmawati Yuanita Rachmawati