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All Journal VALENSI JURNAL KIMIA SAINS DAN APLIKASI Pharmaciana: Jurnal Kefarmasian Jurnal Al-Tadzkiyyah E-Dimas: Jurnal Pengabdian kepada Masyarakat Prosiding Penelitian dan Pengabdian kepada Masyarakat Jurnal Kesehatan Bakti Tunas Husada Chimica et Natura Acta ALCHEMY Jurnal Penelitian Kimia JMM (Jurnal Masyarakat Mandiri) Lentera: Jurnal Ilmiah Kependidikan Journal of Pharmacopolium MATAPPA: Jurnal Pengabdian Kepada Masyarakat Martabe : Jurnal Pengabdian Kepada Masyarakat Jurnal Kreativitas PKM Molekul: Jurnal Ilmiah Kimia Jurnal Ilmu Kefarmasian Indonesia Unnes Journal of Mathematics Education Research Pharmacoscript LEARNING : Jurnal Inovasi Penelitian Pendidikan dan Pembelajaran Journal of Educational Sciences Journal of Innovation and Research in Primary Education J-ABDIPAMAS (Jurnal Pengabdian Kepada Masyarakat) Jurnal Pengabdian Pada Masyarakat Journal of Business Management and Economic Development Komunita: Jurnal Pengabdian dan Pemberdayaan Masyarakat Jurnal Pengabdian Masyarakat (Jupemas) Jurnal Kesehatan Bakti Tunas Husada EDUCATIONAL: Jurnal Inovasi Pendidikan dan Pengajaran
Ruswanto, Ruswanto
Department Of Pharmacy, Faculty Of Pharmacy, Universitas Bakti Tunas Husada Tasikmalaya
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Journal : JURNAL KIMIA SAINS DAN APLIKASI

 1 
Potential of Prenylated Flavonoid Derivatives from Jackfruit Roots (Artocarpus heterophyllus Lam.) as Liver Anticancer Candidates: In Silico Study Richa Mardianingrum; Meylany Sity Rossy Lestary; Nur Aji; Ruswanto Ruswanto
Jurnal Kimia Sains dan Aplikasi Vol 26, No 2 (2023): Volume 26 Issue 2 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.2.57-63

Abstract

Hepatocellular carcinoma (HCC), or liver cancer, is the fourth largest cancer in Indonesia, with 21,392 new cases and around 20,920 deaths. One of the standard drugs for liver cancer patients is lenvatinib, but lenvatinib has dangerous side effects such as hypertension. Previous studies reported that jackfruit root extract (Artocarpus heterophyllus Lam.) contains prenylated flavonoid compounds known to have anticancer activity. This study aims to find compounds that have the potential to the anticancer liver from jackfruit root by understanding the interaction between prenylated flavonoid derivative compounds against the VEGFR2 receptor (PDB ID: 3WZE) in silico. The methods include toxicity and pharmacokinetic screening, drug scanning, docking, and molecular dynamics simulation. The toxicity, pharmacokinetic, and drug scans of cycloartocarpesin are better than lenvatinib. The docking cycloartocarpesin compound showed ∆G -8.49 kcal/mol and Ki 0.59967 M lower than lenvatinib by forming the same hydrogen bond at residue Glu885. The molecular dynamics simulation of the cycloartocarpesin compound in the MM-GBSA calculation method resulted in a ∆Gtotal of -56.641 kcal/mol. The cycloartocarpesin compound is predicted to be used as a candidate for liver anticancer drugs because it has better stability and affinity than lenvatinib.
Bioinformatics Studies of Flavonoid Derivatives Compound from Saga Rambat Leaves as an Antipyretic Candidate Neni Sri Gunarti; Ruswanto Ruswanto; Elsa Oktavia Angelica; Himyatul Hidayah
Jurnal Kimia Sains dan Aplikasi Vol 26, No 12 (2023): Volume 26 Issue 12 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.12.466-476

Abstract

This research is backed by the frequent use of herbal plants in the community, one of which is the saga (Abrus precatory L.), which is used to reduce body temperature in the Tirtajaya District, Karawang Regency. Saga leaves contain several secondary metabolites with potential antipyretics, one of which is flavonoids. The study aimed to determine the inhibitory activity of flavonoid compounds of saga leaves as inhibitors of COX-2 receptors and IL-1 receptors that reduce fever. The methods used were pharmacokinetic and toxicity studies, molecular docking, and molecular dynamic simulation. The outcomes of molecular docking experiments with seven flavonoid-derived compounds from saga leaves targeting cyclooxygenase-2 (4PH9) receptors revealed that isohemiphloin compounds exhibited the most favorable Gibbs free energy (ΔG) at -7.08 kcal/mol. In the case of interleukin-1 (5R85), cirsimaritin compounds displayed the lowest Gibbs free energy (ΔG) at -7.78 kcal/mol. The analysis of drug screening results indicates that the best compound adheres to four of the five Lipinski rules. Furthermore, the predictions for pharmacokinetics and toxicity are fairly good, as the best compound demonstrates a favorable pharmacokinetic profile and is determined to be non-toxic. These findings collectively suggest that the isohemiphloin compound from saga leaves may be a promising candidate for developing an antipyretic drug, particularly due to its predicted interaction with the cyclooxygenase-2 (4PH9) receptor.
Synthesis and Computational Study of Bis-(1-(3-Chlorobenzoyl)-3-Phenylthiourea) Cobalt (III) as Anticancer Candidate Ruswanto Ruswanto; Nisa Uswatun Khasanah; Gatut Ari Wardani; Richa Mardianingrum
Jurnal Kimia Sains dan Aplikasi Vol 26, No 7 (2023): Volume 26 Issue 7 Year 2023
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.26.7.238-248

Abstract

Cancer is a disease characterized by cells forming abnormally so that a buildup can cause lumps. Drug compounds used for anticancer treatment by chemotherapy become a severe problem because they have dangerous side effects and can affect patient’s quality of life. This study aims to discover new drug compounds with lowered toxicity effects. This was achieved by modifying their structures through synthesis, characterization, and estimating the interactions of the synthesized compounds with specific target receptors, utilizing a docking method. The result obtained was a synthesis yield of 36.2%. The characterization of complex compounds was characterized by the presence of a maximum wavelength of 273 nm and a molecular weight of 652 g/mmol, indicating the absorption of Co-O and Co-S at respective wavenumbers of 498 cm-1 and 604 cm- 1. The docking results showed that the Bis-(1-(3-Chlorobenzoyl)-3-Phenylthiourea) Cobalt (III) complex had the best activity on human estrogen receptor alpha (hER alpha) with a binding affinity value of - 9.40 kcal/mol and an inhibition constant of 0.129 M, which was lower than the comparison compound (cisplatin) and had a better pharmacokinetic profile than cisplatin. This study shows that the Bis-(1-(3-Chlorobenzoyl)-3-Phenylthiourea) Cobalt (III) complex is predicted to have potential as an anticancer candidate.
Synthesis, Characterization and Molecular Docking of Bis-(1-(2,4-dichlorobenzoyl)-3-methylthiourea) Iron (III) Complex as Anticancer Candidate Ruswanto Ruswanto; Feri Sandria; Winda Trisna Wulandari; Richa Mardianingrum
Jurnal Kimia Sains dan Aplikasi Vol 27, No 6 (2024): Volume 27 Issue 6 Year 2024
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.27.6.258-264

Abstract

The Bis-(1-(2,4-dichlorobenzoyl)-3-methylthiourea) iron (III) complex has been synthesized from the reaction between 1-(2,4-dichlorobenzoyl)-3-methylthiourea and Fe (III) metal ion by reflux method with ethanol solvent at a temperature of 75°C for 7 hours. It was characterized by a hot stage microscope (HSM), UV-Vis, FT-IR, and mass spectroscopy. The % yield of the synthesis result was 97.58%. From the docking study on the ribonucleotide reductase enzyme, the binding affinity value was -7.76 kcal/mol, and the inhibition constant was 2.11 mM. The Bis-(1-(2,4-dichlorobenzoyl)-3 methylthiourea) iron (III) complex compounds can be synthesized and predicted as anticancer candidates.
Pyrazine and Furan Derivative Activity Prediction on Type 2 Diabetic Mellitus: In silico Study Richa Mardianingrum; Ai Teni Siti Robi`ah; Susanti Susanti; Ruswanto Ruswanto
Jurnal Kimia Sains dan Aplikasi Vol 27, No 5 (2024): Volume 27 Issue 5 Year 2024
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.27.5.216-225

Abstract

Diabetes Mellitus (DM) is a chronic disease that occurs when the pancreas does not produce enough insulin, or the body cannot use insulin effectively. Type 2 DM treatment can be done using antidiabetic drugs, but the continuous use of synthetic drugs will cause side effects. Empirically, the people of Nias Indonesia use palm juice (Arenga pinnata Merr.) as an antidiabetic, which can reduce blood glucose levels. This study aimed to find the active compounds in palm juice that can potentially be an antidiabetic type 2 using an in silico approach. The methods used were toxicity screening, profile pharmacokinetics, drug scanning, docking, and molecular dynamics simulation. Screening, molecular docking, and molecular dynamics of 30 compounds generated from pyrazine and furan revealed that two compounds, PF 16 and PF 30, can bind to receptors and produce lower ∆G values than metformin HCl. Molecular dynamics simulation results using the MM-GBSA calculation method showed that the PF 16 compound was more selective than the 2PDY (aldose reductase) with a value of -39.23 kcal/mol, while compound PF 30 was more selective to 1Z89 (aldose reductase) with a value of -7.36 kcal/mol. It can be concluded that the level of affinity of the PF 30 compound to the 1Z89 receptor and the PF 16 compound to the 2PDY were predicted to have the potential as antidiabetic (DM type 2).
Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates Himyatul Hidayah; Ruswanto Ruswanto; Desri Lestari; Surya Amal; Neni Sri Gunarti
Jurnal Kimia Sains dan Aplikasi Vol 27, No 7 (2024): Volume 27 Issue 7 Year 2024
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.27.7.336-343

Abstract

In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity in SARS-CoV-2 main proteases. The study aims to determine the flavonoid compound Syzygium cumini (L.) Skeels can interact with the SARS-CoV-2 main protease receptor and can be used as a candidate for COVID-19 therapy with virtual screening. Myricetin 4”-O-acetyl-2-O-gallate has the lowest Gibbs free energy (ΔG) of -9.82 kcal/mol. The molecular dynamics of the best compound, Myrcetin 4-O-acetyl-2-O-gallate, RMSD, and RSMF values are quite stable. As a result of pharmacokinetic prediction and toxicity, the best compounds have a relatively good pharmacokinetic profile and are non-toxic. Thus, it can be concluded that the compound Myricetin 4”-O-acetyl-2-o-gallate in the Syzygium cumini (L.) Skeels is predicted to interact with the SARS-CoV-2 main protease receptor (7C6S) as a potential drug candidate for COVID-19 therapy.
Computational Studies of Thiourea Derivatives as Anticancer Candidates through Inhibition of Sirtuin-1 (SIRT1) Ruswanto Ruswanto; Richa Mardianingrum; Arry Yanuar
Jurnal Kimia Sains dan Aplikasi Vol 25, No 3 (2022): Volume 25 Issue 3 Year 2022
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1667.479 KB) | DOI: 10.14710/jksa.25.3.87-96

Abstract

Cancer is a disease that starts from the uncontrolled growth of abnormal cells in the organs or tissues of the body, which is the second leading cause of death in the world. One of the targets in discovering and developing anticancer drugs is Sirtuin-1. SIRT1 can act as a tumor suppressor or tumor promoter depending on its target in a particular signalling pathway or on particular cancer. This study aimed to study the interaction of a thiourea derivative with SIRT1 (PDB ID:4I5I) through its inhibition of histone deacetylase. Research has been carried out in silico with molecular docking (MGLTools.1.5.6) and molecular dynamics (Desmond 2019) of three thiourea derivatives to the receptor. In addition, pharmacokinetic parameters, toxicity, and selection of Lipinski's Rule of Five were also tested. Molecular docking results showed that compound b ([2-(methylcarbamothioylcarbamoyl)phenyl]benzoate) had the lowest ∆G value of −9.29 kcal/mol with a KI value of 0.156 µM compared to other thiourea derivatives and was proven by molecular dynamics tests for 30 ns and amino acids that play an active role in the interaction include the residue PheA:297. In terms of pharmacokinetics and toxicity, compound b is better than natural ligands. Compound b is predicted to be used as an anticancer candidate through further research.
In Silico Study of Corn Silk Luteolin (Zea mays L.) Derivatives as Potential Antihypertensive Agents Mardianingrum, Richa; Firiani, Yuli; Endah, Srie Rezeki Nur; Ruswanto, Ruswanto
Jurnal Kimia Sains dan Aplikasi Vol 28, No 3 (2025): Volume 28 Issue 3 Year 2025
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.28.3.155-167

Abstract

Hypertension is a condition where the systolic blood pressure is > 140 mmHg and the diastolic pressure is > 90 mmHg. Hypertension is caused by the formation of Angiotensin II from Angiotensin I by Angiotensin Converting Enzyme (ACE). Lisinopril is one of the drugs commonly used to treat hypertension; however, long-term use may be associated with carcinogenic effects. This study aims to find candidates for new medicinal ingredients from luteolin derivative compounds contained in corn silk (Zea mays L.) as antihypertensives that have the activity of inhibiting ACE enzymes. Molecular docking and molecular dynamics simulations were employed in this study. The results showed that the TL59 compound exhibited lower predicted toxicity than lisinopril. Based on molecular dynamics analysis, TL59 demonstrated an RMSD value of 1 Å and a ΔGTOTAL of –44.65 kcal/mol, whereas lisinopril showed an RMSD value of 1.3 Å and a ΔGTOTAL of –29.25 kcal/mol. These findings suggest TL59 has a higher binding affinity and greater stability toward the 1O86 receptor than lisinopril. Therefore, TL59 is predicted to be a promising candidate for a new antihypertensive drug that inhibits the conversion of Angiotensin I to Angiotensin II. In conclusion, TL59 demonstrates strong binding affinity and pharmacokinetic properties, indicating its potential as a promising antihypertensive candidate. However, this study is limited to in silico analysis and requires further in vitro and in vivo validation to confirm its efficacy and safety.
Co-Authors A.A. Ketut Agung Cahyawan W Aas Nuraisah Aas Nuraisah Aas Nuraisah Abdul Hakim Agus Susanti Aguslina Kirtishanti Ahmad Tantowi Jaohari Ai Sarah Ai Teni Siti Robi`ah Aimi Ratnasari Aimi Ratnasari, Aimi Albie, Fadhlan Adtya Alicia Nadira Alifia Nurfadhilah S Anggi Agustira Anindita Tri Kusuma , Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anis Nasipah Anisa Pebiansyah Anjuni, Dhea Putri Anna Yuliana, Anna Annazalia Rustandi Putri Annisa Pebiansyah Annisa Pebiansyah Aprillia, Ade Yeni Arry Yanuar Asep Nugraha Ayudia, Sukma Billah, Tazkia Hasna Citra Dewi Salasanti Citra Dewi Salasanti Deden Makbuloh Deliani Deliani Deliaz, Mochamad Fajar Delis Susilawati Desri Lestari Dewi Dewi Dewi, Nida Puspa Dewi, Rika Zahara Diana Sri Zustika Dini Febianeu Ditha Rizqi Aulia Utami Dudi Nurmalik Dwijanto Dwijanto, Dwijanto Elsa Oktavia Angelica Elsi Eryanti Fadilah, Refi Tazhqiyatul FAJAR SETIAWAN Fajar Setiawan Fanisa Riadhiani Fathurohman, Mochamad Fauziah, Mina Febby, Pratama Feri Sandria Firiani, Yuli Firman Gustaman Fujiyanti, Melia Gatut Ari Wardani Gina Maya Lestari Gina Septiani Agustien Gina Yulias Triyani Ginna Sri Nuryani Gustaman, Firman Hasanah, Melati Nur Aini Hendy Suhendy Herdiana, Yana Heri Herdiana Heru Juabdin Sada Hery Wibowo, Hery Himyatul Hidayah Holis Abdul Holik, Holis Abdul Ibnu Hajar Ikram, Nur Kusaira Khairul Ilham Alifiar Ilham Alifiar Ilham Alifiar Ilham Nurfadilah, Asopari Imam Mustaqim Garna Indah Cantika Ira Rahmiyani Irawan, Rudy Isti Daruwati Kamiel Roesman Bachtiar Khoerunisa, Widia Salsabila Korry Novitriani, Korry Kristiana, Wiwin Leli Siti Zaqiah Lestari Wahdah Lestari, Gina Maya Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah, Lilis Lina Rahmawati Rizkuloh Lusi Nurdianti, Lusi M. Faturohman Mardhiah Mardhiah Mardhiah Mardhiah Mardianingrum Richa Melia Fujiyanti Meylany Sity Rossy Lestary Mina Fauziah Mitha Anggitha Moch. Zainuddin, Moch. Mochamad Fajar Deliaz Mochamad Fathurahman Mochamad Fathurohman Mochamad Fathurohman Muhammad Ismail Muhammad Ismail Muharam Priatna Muharam Priatna Muharam Priatna Nadira, Alicia Naser Fahmi Muhamad Nasipah, Anis Neni Sri Gunarti Neta Ekayanti Suganda Nida Puspa Dewi Nisa Uswatun Khasanah Nofianti, Tita Nofianti, Tita Nofriyaldi, Ali Nugraha, Asep Nugraha, Hafizh Maulana Nur Aji Nur Laeli Dwi Hidayati Nur Laili Dwi Hidayati Nur Rahayuningsih Nur Rahayuningsih Nur Rahayuningsih, Nur Nur, Rahayuningsih Nurlaili Dwi Hidayati Nurlita, Putri Nurmalik, Dudi Nurmalik, Dudi NURUL AZIZAH Nurul Kamilah Nurul Kamilah Oktaviani Ayu Saputri Oktaviani, Widya Paras Layna Safa Pebiansyah, Anisa Pertiwi, Nur Ihsani Pikri Adit Praditya R Pratama, Febby Pratita, Anindita Tri Kusuma Putri Pratiwi Rachman, Dineu Septy Ulfiatur Rahmawati Rahmawati Raja Ramadiansyah Ramadan, Fajar Renadi, Sedin Riadhiani, Fanisa Richa Mardianingrum Richa, Mardianingrum Rika Zahara Dewi Rissa Putri Aulia Yulianto Rivaldi Muhsin Roswandi, Wemfi Riska Saeful Amin Safa, Paras Layna Saputri, Oktaviani Ayu Sarah, Ai Sarwatiningsih, Yunia Sa’idy, Sa’idy Septian, Ade Dwi Setiawati, Wina Aprilia Shal Nurdinda Fauziah Silvi Novitasari Silvi Novitasari, Silvi Sindi Lestari Siswandono, Siswandono Sri Asih Sri Mulyani Srie Rezeki Nur Endah Srie Rezeki Nur Endah Sucipto Sucipto Sukma Ayudia SUPRIADI, HENY Surya Amal Susanti Susanti Susanti Susanti SUSILAWATI , BETI Taufik Hidayat Tiara Permata Sari Tifa Nofianti Tira Mutiara Utami Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti, Tita Tresna Lestari Tresna Lestari, Tresna Tuslinah, Lilis Tuslinah, Lilis Ummy, Mardiana Vera Nurviana Vera Nurviana Veronika Yulianti Susilo Wahdah, Lestari Wahyuni, Wini Wemfi Riska Roswandi Widya Oktaviani Wildan Rizki Asilmi Wina Aprilia Setiawati Winda Trisna Wulandari Winda Trisna Wulandari Wini Wahyuni Wiwin Kristiana Yana Herdiana Yulia Salmini Yundari, Yundari YUSNITA, ERNI