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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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 1 
The Active Compound of Bangle Essential Oil as Cyclooxygenase-2 (Cox-2) Inhibitor: In Silico Approach Richa Mardianingrum; Ruswanto Ruswanto; Gina Septiani Agustien; Aas Nuraisah
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 6, No. 2, November 2020
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v6i2.16943

Abstract

Fever is a condition where the body temperature rises above normal or more than 37o C and also tend to be an initial clinical manifestation of the use of antipyretic drugs thatcause toxicity such as on the liver due to prolonged usage. Particularly, the bangle (Zingiber purpureum Roxb.) is one of the Zingiberaceae plants that contain essential oils used for the treatment of fever. Therefore, this researchaimed to identify active compounds which have antipyreticspotential with the in silico approach. The simulation of molecular docking showed 1,4-naphthalenedione-2-ethyl-3-hydroxy was able to attach to the binding site of cyclooxygenase-2 (COX-2) and interact withmain residues that constituted the active cavity of COX-2. While the simulation of molecular dynamics suggested thatthe bound compound was stable at 4 ns, that is the time taken. The binding free energiesexpected by the MM-PBSA method indicated the 1,4-naphthalenedione-2-ethyl-3-hydroxy had a higher affinity than a native ligand (2-[(2,6-dichloro-3-methyl-phenyl)-amino] benzoic acid, JMS) and paracetamol. This suggested its capacity for advancing as a new COX-2 inhibitor.
Desain dan Studi In Silico Senyawa Turunan Kuwanon-H sebagai Kandidat Obat Anti-HIV Ruswanto Ruswanto; Tifa Nofianti; Richa Mardianingrum; Tresna Lestari
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 4, No. 1, Mei 2018
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1038.7 KB) | DOI: 10.15408/jkv.v4i1.6867

Abstract

Kuwanon-H merupakan senyawa flavonoid dari kulit akar  murbei (Morus alba L) yang secara in vitro berpotensi sebagai anti-HIV dibanding senyawa flavonoid lainnya yang terkandung dalam kulit akar murbei seperti morusin dan morusin 4′-glucosida. Telah dilakukan penelitian desain senyawa, penambatan molekular menggunakan ArgusLab 4.0.1 dengan metode ArgusDock, penerapan aturan Lipinski’s Rule of Five menggunakan Marvin Sketch 5.2.5.1dan uji toksisitas menggunakan aplikasi Toxtree secara in silico terhadap turunan senyawa kuwanon-H. Desain enam puluh senyawa turunan kuwanon-H dilakukan dengan cara model pendekatan Topliss pada rantai samping alifatiknya. Hasil penambatan ke-60 turunan senyawa pada reseptor HIV-1 Reverse Transcriptase (1REV) menunjukkan bahwa senyawa terbaik yaitu 3-[(2Z)-3-(siklopropilmetil)but-2-en-1-il]-8-[6-({3-[(2Z)-3-(siklopropilmetil)but-2-en-1-il]-2,4-dihidroksifenil}karbonil)-5-(2,4-di-hidroksilfenil)-3-metilsiklohek-2-en-1-il]-2-(2,4-dihidroksilfenil),7-dihidroksi-4H-kromen-4-on dengan nilai energi bebas yang lebih rendah (-12.5798 kkal/mol) dibandingkan ligan asli (-11.0445 kkal/mol) dan kuwanon-H (-11.0189 kkal/mol). Senyawa terbaik ini tidak memenuhi aturan Lipinski’s Rule of Five. Hasil prediksi uji toksisitas senyawa terbaik menurut parameter Cramer Rules termasuk kategori III, yaitu diprediksi memiliki toksisitas tinggi, menurut parameter Benigni/Bossa Rulebase diprediksi senyawa yang diuji tidak bersifat karsinogenik, genotoksik, dan nongenotoksik, sedangkan menurut parameter Kroes TTC decision tree diprediksi senyawa uji berpotensi toksik.DOI:http://dx.doi.org/10.15408/jkv.v4i1.6867 
Synthesis, Characterization and In Silico Study of Fe(III) Complex with N'-(4-Chlorobenzoyl)-Isonicotino-Hydrazide as Anti Tuberculosis Candidate Ruswanto Ruswanto; Fajar Setiawan; Nur Rahayuningsih; Richa Mardianingrum; Nur Laili Dwi Hidayati; Elsi Eryanti
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 6, No. 1, May 2020
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1586.366 KB) | DOI: 10.15408/jkv.v6i1.11788

Abstract

The synthesis of Fe(III) complexes with ligands N'-(4-Chlorobenzoyl)isonicotinohydrazide can be synthesized through mixing metal and ligand dissolved in ethanol by reflux at ± 75oC for 5 hours. The instruments for the characterization of the complex were used UV-Visible and Infrared Spectrophotometry. The aims of the study are: to determine the synthesis method, characterize of the complex, and to study the interaction of the complex with target receptors. The weight of the synthesized compound was obtained by 38.1 mg. The purity of the complex has been tested using the determination of melting point and got a melting point range was 196-198oC. The maximum wavelength of Fe(III)N'-(4-Chlorobenzoyl)isonicotinohydrazid) complex was  261.0 nm and provide absorption of Fe-O vibrations at wavenumbers 530.42 cm-1. The docking process was done using AutodockTools-1.5.6 software which shows that the Fe(III)N'-(4-Chlorobenzoyl) isonicotinohydrazide complex can interact with Enoyl-Acyl Carrier Protein Reductase from Mycobacterium Tuberculosis and it has better  interaction than isoniazid or N'-(4-Chlorobenzoyl)isonicotinohydrazide compound with the acquisition of free energy binding (ΔG) -9.80 kcal/mol and inhibition constant (Ki ) 0.06529 μM.
Computational Study of 1-(3-Nitrobenzoyloxymethyl)-5-Fluorouracyl Derivatives as Colorectal Cancer Agents Richa Mardianingrum; Delis Susilawati; Ruswanto Ruswanto
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 8, No. 2, November 2022
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v8i2.25489

Abstract

Cancer is one of the chronic diseases with a reasonably high increase at this time. One type of cancer with the highest mortality rate is colorectal cancer. Colorectal cancer is cancer that occurs in the colon and rectum. Based on GLOBOCAN data (2018), cases of colorectal cancer in Indonesia reached 8.6% or 30,017 people and were the second most common cause of death in men and the third in women. The development of cancer drugs to obtain drugs with better activity, lower toxicity, and working more selectively through structural modifications is still being carried out until now. This study aims to determine the pharmacokinetic properties and stable interactions between the thymidylate synthase and one of the 78 derivatives of 1-(3-nitrobenzoiloximethyl)-5-fluorouracyl (NB5FU) by in silico, namely molecular docking, and molecular dynamics simulations. The result shows that the NB5FU78 derivative compounds have better pharmacokinetic properties than NB5FU. Lipinski's rules of five criteria that fill the requirements have a smaller free bond energy value than NB5FU. Based on the results of molecular dynamics simulations carried out for 5 ns, the NB5FU78 derivative has a stable interaction with the thymidylate synthase (TS) receptor with total bond energy of -36.36 kcal/mol.
The Potency of Alkaloid Derivates as Anti-Breast Cancer Candidates: In Silico Study Renadi, Sedin; Pratita, Anindita Tri Kusuma; Mardianingrum, Richa; Ruswanto, Ruswanto
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 9, No. 1, May 2023
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v9i1.31481

Abstract

Breast cancer is the most frequent malignancy in women worldwide. One of the target receptors for the treatment of breast cancer are estrogen, progesterone, and HER2 receptors. An alternative treatment using natural ingredients has been developed, one of which is alkaloid compounds. This study aims to determine the activity of alkaloid compounds as anti-breast cancer agents through an in-silico method. Virtual screening (AutoDock Vina), molecular docking (AutoDock Tools), molecular dynamics (Desmond), scanning Lipinski's rule of five, as well as pharmacokinetic and toxicity parameters, were performed. The results of virtual screening, molecular docking, and molecular dynamics show that the compounds daurisoline, solasodine, and sambutoxin have stable interactions with the HER2 receptor, with the lowest values of RMSD (Root Mean Square Deviation) and RMSF (Root Mean Square Fluctuation) compared to other compounds. Based on the results of the study conducted, it was shown that daurisoline, solasodine, and sambutoxin were predicted to be used as anti-HER2 candidates for the treatment of breast cancer.
The Virtual Screening of Flavonoid Derivatives on Progesterone, Estrogen, and HER-2 Receptor for Breast Cancer Treatment Candidate Septian, Ade Dwi; Wardani, Gatut Ari; Mardianingrum, Richa; Ruswanto, Ruswanto
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 9, No. 1, May 2023
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v9i1.31482

Abstract

Cancer is defined as a disease caused by progressive and abnormal cell proliferation in the body. This condition is caused by deoxyribonucleic acid (DNA) changes, which causes cells to lose their normal function. The aim of this study is to find that flavonoid compounds have a more stable interaction than tamoxifen as anti-cancer candidates. Research has been conducted in silico with molecular docking (AutodockTools-1.5.7) and molecular dynamics of 200 flavonoid compounds. Furthermore, pharmacokinetic parameters, toxicity, and the application of the Lipinski Rule of Five were investigated. Based on molecular docking results, the compounds eriocotrin, glabrol, kaempferitrin, linarin, and narirutin have more stable interactions with lower binding energy (∆G) than tamoxifen. From the results of molecular docking, molecular dynamics, and pharmacokinetic studies, it is predicted that the kaempferitrin compound can be used as an anti-cancer candidate and does not cause toxicity through further research.
Radiolabeling and In-Silico Study of 131I-(4-fluorobenzoyl-3-methylthiourea) as Radiopharmaceuticals for Breast Cancer Theranostics Pratama, Febby; Ruswanto, Ruswanto; Nofianti, Tita; Pratita, Anindita Tri Kusuma; Daruwati, Isti; Susilo, Veronika Yulianti; Holik, Holis Abdul
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 1, May 2024
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i1.34258

Abstract

The chemicals produced from thiourea are actively being studied as anticancer possibilities. In complexes with radionuclides like Iodine-131, the 1-(4-Fluorobenzoyl)-3-methyl thiourea is a promising ligand for theragnostic applications. This study aimed to label 1-(4-fluorobenzoyl-3-methylthiourea) with iodine-131 and observe its interaction with breast cancer receptors. The radiolabeling of 131I-(4-fluorobenzoyl-3-methylthiourea) uses the radioiodination method with Chloramine-T, and an in-silico investigation of breast cancer receptors was conducted. According to the results of molecular docking using AutoDockTools, this radiopharmaceutical molecule has the best activity on the HER2 receptor (PDB ID: 3PP0) compared to the native ligand and control positive, with a binding affinity of -6.13 kcal/mol and a Ki value of 32.05 mM. According to the molecular dynamics data using Desmond, the radiopharmaceutical molecule 131I-(4-Fluorobenzoyl-3-methylthiourea) displays good stability starting from the 50ns range. The indirect radioiodination method has successfully labeled 1-(4-Fluorobenzoyl-3-methylthiourea) with iodine-131.
Papain-like Protease Peptides as Construction Material for the SARS-CoV-2 Vaccine Design Candidate: In-silico Study Mardianingrum, Richa; Pertiwi, Nur Ihsani; Rizkuloh, Lina Rahmawati; Ikram, Nur Kusaira Khairul; Ruswanto, Ruswanto
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 11, No. 1, May 2025
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v11i1.42748

Abstract

COVID-19 remains a major global health threat. In addition to implementing health protocols and consuming supplements, proactive prevention strategies are essential to limit the spread of the virus. One of the most promising approaches is the use of vaccines, particularly peptide-based vaccines, which are under active development. This study aimed to design a peptide vaccine derived from the SARS-CoV-2 papain-like protease (PLpro) and evaluate its interaction with key components of the human immune system, namely Toll-like receptor 3 (TLR3), major histocompatibility complex class I (MHC-I), and class II (MHC-II). The research employed an immunoinformatics approach utilizing NetCTL, IEDB Tepitool, PEP-FOLD3, trRosetta, HDOCK, GalaxyRefine2, and other molecular modeling tools. The designed vaccine construct was visualized in 3D using trRosetta and validated through ERRAT2, achieving a 100% quality score, indicating excellent structural integrity. The docking simulations demonstrated stable interactions between the vaccine and the immune receptors, suggesting strong immunogenic potential. In conclusion, the in silico-designed peptide vaccine based on SARS-CoV-2 PLpro shows promise in triggering immune responses through stable binding with TLR3, MHC-I, and MHC-II, highlighting its potential as a candidate for further experimental validation in COVID-19 vaccine development.
Radiolabeling and In-Silico Study of 131I-(4-fluorobenzoyl-3-methylthiourea) as Radiopharmaceuticals for Breast Cancer Theranostics Pratama, Febby; Ruswanto, Ruswanto; Nofianti, Tita; Pratita, Anindita Tri Kusuma; Daruwati, Isti; Susilo, Veronika Yulianti; Holik, Holis Abdul
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 10, No. 1, May 2024
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v10i1.34258

Abstract

The chemicals produced from thiourea are actively being studied as anticancer possibilities. In complexes with radionuclides like Iodine-131, the 1-(4-Fluorobenzoyl)-3-methyl thiourea is a promising ligand for theragnostic applications. This study aimed to label 1-(4-fluorobenzoyl-3-methylthiourea) with iodine-131 and observe its interaction with breast cancer receptors. The radiolabeling of 131I-(4-fluorobenzoyl-3-methylthiourea) uses the radioiodination method with Chloramine-T, and an in-silico investigation of breast cancer receptors was conducted. According to the results of molecular docking using AutoDockTools, this radiopharmaceutical molecule has the best activity on the HER2 receptor (PDB ID: 3PP0) compared to the native ligand and control positive, with a binding affinity of -6.13 kcal/mol and a Ki value of 32.05 mM. According to the molecular dynamics data using Desmond, the radiopharmaceutical molecule 131I-(4-Fluorobenzoyl-3-methylthiourea) displays good stability starting from the 50ns range. The indirect radioiodination method has successfully labeled 1-(4-Fluorobenzoyl-3-methylthiourea) with iodine-131.
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