Article Per Year (5 Year)
p-Index From 2019 - 2024
0.751
P-Index
This Author published in this journals
All Journal JURNAL KIMIA SAINS DAN APLIKASI
Ruswanto Ruswanto
Faculty of Pharmacy, Universitas Bakti Tunas Husada, Tasikmalaya, West Java|Universitas Bakti Tunas Husada|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

Published : 4 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 4 Documents
Search

 1 
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.
Co-Authors Ai Teni Siti Robi`ah Arry Yanuar Desri Lestari Feri Sandria Himyatul Hidayah Neni Sri Gunarti Richa Mardianingrum Surya Amal Susanti Susanti Winda Trisna Wulandari