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IN SILICO MOLECULAR TARGETING AND ADMET PROFILING OF BETA-SITOSTEROL AS A MULTI-TARGET THERAPEUTIC CANDIDATE Fendy Prasetyawan; Yuneka Saristiana; Lisa Savitri
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 13 No. 1 (2026)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

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Abstract

Beta-sitosterol is a naturally occurring phytosterol with potential biological activities, including anticancer effects. This study aimed to evaluate the pharmacokinetic characteristics and molecular targets of beta-sitosterol using in silico approaches involving ADMET analysis and target prediction. The ADMET results indicated that beta-sitosterol exhibited favorable membrane permeability and high absorption potential; however, it demonstrated poor aqueous solubility and high plasma protein binding, which may affect its bioavailability. Additionally, metabolic prediction suggested potential involvement of cytochrome P450 enzymes in beta-sitosterol biotransformation. Target prediction analysis revealed that beta-sitosterol may interact with multiple proteins involved in lipid metabolism and hormonal regulation. The highest predicted affinity was observed toward NPC1L1, a protein involved in cholesterol absorption, as well as nuclear receptors including LXR-α, ROR-γ, and androgen receptor, which regulate lipid metabolism and hormone signaling. Furthermore, beta-sitosterol was predicted to interact with HMG-CoA reductase and several cytochrome P450 isoforms involved in cholesterol biosynthesis and steroidogenesis. The findings suggest that beta-sitosterol possesses a multi-target profile associated with lipid metabolism and hormonal regulation pathways.
IN SILICO PREDICTION OF BIOACTIVE TARGET CLASSES AND ADMET PROFILE OF CAPSAICIN WITH RELEVANCE TO DAYAK CHILI (Capsicum frutescens L.) Yuneka Saristiana; Fendy Prasetyawan; Lisa Savitri
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 13 No. 1 (2026)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

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Abstract

Capsaicin is a well-known bioactive compound present in various Capsicum species, including Dayak chili (Capsicum frutescens L.). This study aimed to predict the bioactive target classes and ADMET profile of capsaicin using an in silico approach. The chemical structure of capsaicin was retrieved from the PubChem database and analyzed using SwissTargetPrediction, SwissADME, and pkCSM platforms. The prediction results indicated that capsaicin interacts with multiple protein classes, including oxidoreductases, cytochrome P450 enzymes, voltage-gated ion channels, G-protein-coupled receptors, hydrolases, phosphatases, kinases, and membrane receptors. High-probability predicted targets included PTGS1, CYP1A2, TRPV1, CNR1, and FAAH, suggesting potential anti-inflammatory, analgesic, neuromodulatory, and metabolic regulatory effects. ADMET analysis demonstrated favorable absorption and distribution characteristics, with predicted hepatotoxicity and hERG II inhibition requiring further investigation. These findings represent computational predictions and should be interpreted cautiously, as in silico results require further experimental validation. Capsaicin demonstrates multi-target potential that may support future pharmacological development and experimental studies.
IN SILICO EVALUATION OF FLAVONOIDS FROM ACALYPHA INDICA L. AS Α-GLUCOSIDASE INHIBITORS FOR THE TREATMENT OF DIABETES MELLITUS Lisa Savitri; Kharisul Ihsan; Fendy Prasetyawan; Yuneka Saristiana; Imam Agus Faizal; Meri Meri
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 13 No. 1 (2026)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

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Abstract

Type 2 diabetes mellitus continues to pose a significant global health burden, highlighting the urgent need for safer and more effective therapeutic agents with minimal adverse effects. One promising strategy involves targeting α-glucosidase, a key enzyme in postprandial glucose regulation, using bioactive compounds derived from medicinal plants. Acalypha indica, a tropical species widely used in traditional medicine, contains diverse flavonoids with potential antidiabetic activity; however, their molecular mechanisms remain insufficiently explored. This study employed an in silico approach to systematically evaluate the α-glucosidase inhibitory potential of five flavonoids from A. indica—mauritanin, repandusinic acid, hesperetin, glucogalin, and acaindinin. Molecular docking analysis using AutoDock revealed that all compounds exhibited favorable binding affinities toward the α-glucosidase enzyme (PDB ID: 5NN8), indicating spontaneous interactions at the active site. Among them, mauritanin demonstrated the highest binding affinity (–10.3 kcal/mol), forming multiple stabilizing hydrogen bonds with critical catalytic residues, including ASP69, HIS279, and GLU411. Notably, both mauritanin and repandusinic acid showed stronger binding interactions compared to the standard inhibitor acarbose, suggesting superior inhibitory potential. Further interaction analysis using LigPlot+ and Discovery Studio Visualizer confirmed stable ligand–enzyme complex formation, while ADMET predictions using SwissADME indicated favorable pharmacokinetic properties, including good oral bioavailability, low toxicity risk, and absence of major cytochrome P450 inhibition. Overall, these findings identify mauritanin and repandusinic acid as promising lead compounds for α-glucosidase inhibition and support the therapeutic potential of A. indica as a natural source for antidiabetic drug development. This study provides a strong computational foundation for future experimental validation and drug design efforts.
IN SILICO MOLECULAR TARGETING AND ADMET PROFILING OF BETA-SITOSTEROL AS A MULTI-TARGET THERAPEUTIC CANDIDATE Fendy Prasetyawan; Yuneka Saristiana; Lisa Savitri
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 13 No. 1 (2026)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Beta-sitosterol is a naturally occurring phytosterol with potential biological activities, including anticancer effects. This study aimed to evaluate the pharmacokinetic characteristics and molecular targets of beta-sitosterol using in silico approaches involving ADMET analysis and target prediction. The ADMET results indicated that beta-sitosterol exhibited favorable membrane permeability and high absorption potential; however, it demonstrated poor aqueous solubility and high plasma protein binding, which may affect its bioavailability. Additionally, metabolic prediction suggested potential involvement of cytochrome P450 enzymes in beta-sitosterol biotransformation. Target prediction analysis revealed that beta-sitosterol may interact with multiple proteins involved in lipid metabolism and hormonal regulation. The highest predicted affinity was observed toward NPC1L1, a protein involved in cholesterol absorption, as well as nuclear receptors including LXR-α, ROR-γ, and androgen receptor, which regulate lipid metabolism and hormone signaling. Furthermore, beta-sitosterol was predicted to interact with HMG-CoA reductase and several cytochrome P450 isoforms involved in cholesterol biosynthesis and steroidogenesis. The findings suggest that beta-sitosterol possesses a multi-target profile associated with lipid metabolism and hormonal regulation pathways.
IN SILICO PREDICTION OF BIOACTIVE TARGET CLASSES AND ADMET PROFILE OF CAPSAICIN WITH RELEVANCE TO DAYAK CHILI (Capsicum frutescens L.) Yuneka Saristiana; Fendy Prasetyawan; Lisa Savitri
Jurnal Bioteknologi & Biosains Indonesia (JBBI) Vol. 13 No. 1 (2026)
Publisher : BRIN - Badan Riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Capsaicin is a well-known bioactive compound present in various Capsicum species, including Dayak chili (Capsicum frutescens L.). This study aimed to predict the bioactive target classes and ADMET profile of capsaicin using an in silico approach. The chemical structure of capsaicin was retrieved from the PubChem database and analyzed using SwissTargetPrediction, SwissADME, and pkCSM platforms. The prediction results indicated that capsaicin interacts with multiple protein classes, including oxidoreductases, cytochrome P450 enzymes, voltage-gated ion channels, G-protein-coupled receptors, hydrolases, phosphatases, kinases, and membrane receptors. High-probability predicted targets included PTGS1, CYP1A2, TRPV1, CNR1, and FAAH, suggesting potential anti-inflammatory, analgesic, neuromodulatory, and metabolic regulatory effects. ADMET analysis demonstrated favorable absorption and distribution characteristics, with predicted hepatotoxicity and hERG II inhibition requiring further investigation. These findings represent computational predictions and should be interpreted cautiously, as in silico results require further experimental validation. Capsaicin demonstrates multi-target potential that may support future pharmacological development and experimental studies.
Edukasi Penggunaan Obat Vitamin D (Kalsiferol) untuk Menjaga Kesehatan Tulang dan Gigi pada Remaja disertai Literasi Biaya Kesehatan di Kecamatan Pogalan Fendy Prasetyawan; Yuneka Saristiana; Mohammad Firdaus Alshol; Herman Herman; Novyananda Salmasfattah; Lisa Savitri
Jumat Ekonomi: Jurnal Pengabdian Masyarakat Vol. 7 No. 1 (2026): April
Publisher : Lembaga Penelitian dan Pengabdian kepada Masyarakat Universitas KH. A. Wahab Hasbullah

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.32764/abdimasekon.v7i1.7191

Abstract

Bone and dental health in adolescents are strongly influenced by adequate vitamin D intake; however, knowledge regarding its proper use remains limited, particularly in semi-urban areas. This community service activity aimed to improve adolescents’ understanding of rational vitamin D (calciferol) use accompanied by basic health-cost literacy education. The program was conducted on March 17, 2026, in Pogalan District and involved 12 adolescents. The study used a pre-experimental design with a one-group pretest–posttest approach. The intervention was carried out through interactive education covering the clinical aspects of vitamin D, rational drug use, and a simple introduction to preventive and curative costs related to vitamin D deficiency. Data analysis was performed using a paired sample t-test to compare knowledge scores before and after the intervention. The results showed a significant increase in knowledge scores after the intervention (p < 0.05), indicated by a shift in knowledge levels from low and moderate categories to predominantly high categories. These findings indicate that the integration of health education with health-cost literacy can support the improvement of adolescents’ understanding regarding the rational use of vitamin D. In conclusion, the educational intervention was effective in improving adolescents’ knowledge regarding the rational use of vitamin D.
Study of High Potential for Addiction Group 1 Psychotropic Drugs Used in Science Yuneka Saristiana; Fendy Prasetyawan; Ratna Mildawati; Chandra Arifin; Faisal Akhmal Muslikh; Abd Rofiq; Widhi Astutik
Journal of Advanced Pharmaceutical Research Sciences and Sustainability (JAPRSS) Vol. 1 No. 2 (2025)
Publisher : Yayasan Adra Karima Hubbi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70177/japrss.v1i2.1237

Abstract

Background. Research on high-potential addiction psychotropic drugs from Group 1 is an essential undertaking in the fields of pharmacology and mental health treatment, requiring an extensive introduction to provide context and delineate its importance and breadth. Purpose. This study offers a comprehensive examination of Group 1 psychotropic drugs, emphasizing their pharmacological characteristics, addictive tendencies, and regulatory implications Method. Drawing upon data extracted from Indonesian Ministry of Health Regulation No. 10 of 2022, the research compiles and delineates the psychotropic drugs falling under Group 1 classification. Results. Drugs name as Deskloro ketamin, 2F- Deskloro ketamin, Flubroma zolam, Flualpra zolam, Klonazolam are identified, each presenting distinct pharmacological effects and addiction potentials. The study highlights the imperative for stringent regulatory measures owing to the pronounced likelihood of abuse and adverse consequences associated with these substances. Regulatory frameworks must remain dynamic to effectively address emerging challenges and evolving patterns of drug usage. Conclusion. This research significantly contributes to the comprehension of psychotropic drugs and informs strategies aimed at ensuring their judicious and safe utilization.
ADMET Analysis of Allicin, Capsaicin, Curcumin, and Genistein Compounds as Cancer Drug Candidates Novyananda Salmasfattah; Fendy Prasetyawan; Yuneka Saristiana
Journal of Advanced Pharmaceutical Research Sciences and Sustainability (JAPRSS) Vol. 1 No. 2 (2025)
Publisher : Yayasan Adra Karima Hubbi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70177/japrss.v1i2.1450

Abstract

Background. Cancer treatment with hormone therapy such as Doxorubicin has been widely practised in breast cancer, bowel cancer, and others. However, sometimes the side effects of hormone therapy appear and worsen the patient's condition. The compounds (test compounds) Allicin, Capsaicin, Curcumin and Genistein have potential as anticancer compounds. The similarity of the medicinal properties of the test compounds with Doxorubicin, allows them to be used as cancer drug candidates. In addition, it is necessary to analyse ADMET to determine the efficacy and safety of the test compounds. Purpose. This study aims to analyse the ADMET of the compounds Allicin, Capsaicin, Curcumin and Genistein. Method. This research uses the in silico method. Test compounds; Allicin (PubCHem CID 65036), Capsaicin (PubChem CID 1548943), Curcumin (PubChem CID 969516), Genistein (PubChem CID 5280961) and Doxorubicin (PubChem CID 31703) as positive controls were obtained from PubChem. Analysis of test compounds using the PASS online programme to determine the binding activity of compounds with proteins. To determine absorption, distribution, metabolism, excretion, and toxicity (ADMET) using pkCSM online. DruLiTo was used to analyse the physico-chemical properties of the test compounds. Results. Allicin has good ADMET with Intestinal absorption 96.229 (%absorbed), BBB permeability 0.506 (log BB), Total Clearance 0.704 (log ml/min/kg), and does not cause hepatotoxicity. Conclusion. It can be concluded that all test compounds have their own advantages and disadvantages, but Allicin has better ADMET than other test compounds. Further research on Molecular Dynamics needs to be done to find out the interaction of test compounds with Caspase-3 Protein.
Penguatan Standar Pelayanan Kefarmasian di Salah Satu Puskesmas Kota Kediri melalui Edukasi dan Pendampingan Tenaga Kefarmasian Fendy Prasetyawan; M Wahyu Ariawan; Yuneka Saristiana; Elly Rachmawati Ratnaningrum
Jurnal Hasil Inovasi Masyarakat Vol. 3 No. 1 (2026): January - June (In Progress)
Publisher : Borneo Novelty Publishing

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70310/jhim.2026.03010693

Abstract

Pelayanan kefarmasian telah mengalami transformasi fundamental dari pengelolaan sediaan obat menjadi pelayanan yang berfokus pada pasien (patient-oriented care). Sebagai garda terdepan sistem kesehatan primer, Puskesmas memegang peranan strategis dalam menyelenggarakan pelayanan kefarmasian yang bermutu dan berkelanjutan. Namun, implementasi standar pelayanan di lapangan sering kali menghadapi tantangan terkait kesenjangan regulasi dan praktik operasional. Salah satu upaya strategis untuk memperkuat implementasi ini adalah melalui integrasi kegiatan Praktik Kerja Profesi Apoteker (PKPA) sebagai bentuk pengabdian kepada masyarakat dari perguruan tinggi. Melalui kolaborasi antara mahasiswa, apoteker pembimbing, dan dosen, kegiatan PKPA memberikan nilai tambah nyata dalam bentuk edukasi dan pendampingan klinis. Pendekatan ini terbukti efektif dalam meningkatkan pemahaman serta kepatuhan tenaga kefarmasian terhadap standar yang berlaku. Hasil akhir dari sinergi ini tidak hanya memperbaiki kualitas pelayanan kefarmasian secara internal di Puskesmas, tetapi juga berkontribusi langsung pada peningkatan keselamatan pasien dan kualitas hidup masyarakat luas. Penguatan peran apoteker dalam tim kesehatan interprofesional melalui pendampingan berkelanjutan menjadi kunci keberhasilan transformasi pelayanan kesehatan di tingkat primer.
Chemical Structure Profile and Computational Descriptors of Fenbufen Butanamine by PubChem Yuneka Saristiana; Fendy Prasetyawan; Ratna Mildawati; Yogi Bhakti Marhenta; Eka Hayati Rhomah; Mujtahid Bin Abd Kadir
Jurnal Kajian dan Inovasi Ilmu (JKII) Vol. 1 No. 2 (2025): November
Publisher : Marasofi International Media and Publishing (MIMP)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.64123/jkii.v1.i2.2

Abstract

Fenbufen Butanamine is a structural derivative of the non-steroidal anti-inflammatory drug (NSAID) Fenbufen, characterized by the addition of a butanamine group to its core structure. This modification is intended to improve the pharmacokinetic and pharmacodynamic properties of the parent compound, potentially enhancing its therapeutic efficacy. In this study, we conducted a detailed computational analysis of Fenbufen Butanamine’s chemical structure and molecular descriptors using data retrieved from the PubChem database. The chemical identity was confirmed by its IUPAC name, InChI, InChIKey, and SMILES notation, which provide precise molecular characterization essential for database referencing and further computational modeling. Key computational descriptors, such as molecular weight, logP, topological polar surface area (TPSA), and the count of hydrogen bond donors and acceptors, were analyzed to assess drug-likeness and predict pharmacokinetic behavior. Our findings indicate that Fenbufen Butanamine possesses a biphenyl core that contributes to hydrophobic interactions, while the butanamine side chain introduces hydrophilic properties. This amphiphilic nature is likely to influence the compound’s solubility, membrane permeability, and binding affinity to biological targets. The computed descriptors suggest favorable properties for oral bioavailability and potential interactions within biological systems. These results serve as a foundational step for in silico drug design and optimization of Fenbufen derivatives. Further experimental and pharmacological studies are warranted to validate these computational predictions and explore the therapeutic potential of Fenbufen Butanamine. 
Co-Authors Abd Rofiq Abd Rofiq Achmad Wahdi Achmad Wahdi Adiyansyah Lukman Hakim Akhmal Muslikh, Faisal Akhmal, Faisal Alshol, Mohammad Firdaus Althaf Rajahala B Sinun Amanda, Cornelia Ana Amalia Anis Akhwan Dhafin Anis Akhwan Dhafin Anis Akwan Dhafin Anita Dwi Setyarini Ardianto, Nanda Arifani Siswidiasari arikha ayu susilowati Arsiaty Sumule Ary Kristijono Asrizal Azis Asrizal Azis Astutik, Widhi Azis, Asrizal Baarik Lana Fadli Bandhi Prasetya Nugroho Besan, Ema Jayanti Besan, Emma Jayanti Candra Arifin, Candra Chadra Arifin Chandra Arifin Chandra Arifin Charliandri Saputra Wahab Cornelia Amanda Datin An Nisa Sukmawati Deo Rudita Febrian Waly Dewi Retno Puspitosari Dian Permatasari, Yunita Edda, Ilda Rambu Eka Hayati Rhomah Eka Hayati Rhomah Eka Nur Fatmawati Elfred Rinaldo Kasimo Elfred Rinaldo Kasimo, Elfred Rinaldo Elly Rachmawati Ratnaningrum Elsa Mahardika Putri Elsa Mahardika Putri Ema Tri Wulan Ema Tri Wulan Emma Jayanti Besan Faisal Akhmal Muslihk Faisal Akhmal Muslikh Faisal Akhmal Muslikh Faisal Akhmal Muslikh Faisal Akhmal Muslikh Febriana, Laela Fendy Prasetyawan Freitas, Maria Do Carmo Da Costa Hakim, Adiyansyah Lukman Hasriyani Hasriyani Hasriyani, Hasriyani Herman Herman Herman Ibrahim Fadlannul Haq Ibrahim Irsyadul Ibad Ibrahim Iskandar Alfaris Ilhawa Zahra Imam Agus Faizal Imran, Arlan K Indrayanti, Dian Isma Oktadiana Juwita, Syntia Tanu Kadir, Mujtahid Bin Abd Kadir, Mujtahid Bin And Karingga, Devangga Darma Kharisul Ihsan Kholis, Muhammad Akbar Nur Khumaini, Eko Hidayaturrohman Konradus Klala Mebung Kristjono, Ary Laili , Nur Fahma Laili, Nur Fahma Leny Witaning Kusumati Lily Aina Lisa Savitri Lusiana Aprillia M. Wahyu Ariawan Marhenta, Yogi Bhakti Mebung, Konradus Klala Megasari, Elly Meri Meri Meri, Meri milda, ratna Mildawati, Ratna Mildwati, Ratna Mohammad Firdaus Alshol Muhammad Alviyan Shutiawan Muhammad Nurul Fadel Mujtahid Bin Abd Kadir Mujtahid Bin Abd Kadir Muslihk, Faisal Akhmal Nanda Ardianto Nanda Ardianto Neni Probosiwi Nimas Ayu Rahardini Nina Nur Jannah Nisa Azzahra Dentika Novyananda Salmasfattah Novyananda Salmasfattah Novyananda Salmasfattah Nur Fahma Laili Octavian Ashido Nababan Okky Intan Mawarni Oktadiana, Isma Prasetyo Nugroho, Bandhi Prayoga Fery Yuniarto Probosiwi , Neni Putri, Elsa Mahardika Raharjo, Susilo Margining Ratna Mildawati Ratna Mildawati Ratna Mildawati Ratna Mildawati Restyana, Anggi Rhomah, Eka Hayati Rika Wahyu Pujiastini Rochmad Krissanjaya Rofiq, Abd Rohmah, Eka Hayati Salmasfattah, Novyananda Salmasfattah, Novynanda Shinta Mayasari Shinta Mayasari Sugeng Santoso Sukmawati , Datin An Nisa Susilo Margining Raharjo Tri Wulan, Ema Tsamrotul Ilmi Widhi Astutik Widhi Astutik Widhi Astutik Widhi Astutik Winartiana Wisnu Haryo Widyoko Wulan, Ema Tri Yanti, Novirma Yogi Bhakti Marhenta Yunita Dian Permatasari Zahra, Ilhawa