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All Journal Alchemy : Journal of Chemistry Unesa Journal of Chemistry Molekul: Jurnal Ilmiah Kimia
Sururi, Ahmad Misbakhus
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology

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Bioinformatics Approach: Evaluating the Antiviral Potential of Flavonoid Compounds from Phyllanthus urinaria against Foot-and-Mouth Disease in Livestock Animals Nugroho, Endik Deni; Sururi, Ahmad Misbakhus; Ardiansyah, Reza; Rahayu, Dwi Anggorowati; Ainiyah, Roisatul; Fathurrohman, Amang; Ahwan, Zainul; Dayat, Muhammad; Wibisono, Mulyono; Aji, Fatit Rahmar; Kasiman, Kasiman
ALCHEMY:Journal of Chemistry Vol 12, No 1 (2024): ALCHEMY: JOURNAL OF CHEMISTRY
Publisher : Department of Chemistry, Faculty of Science and Technology UIN Maulana Malik Ibrahim Malan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/al.v12i1.23575

Abstract

Foot-and-mouth disease is a severe problem that must be faced in the livestock sector. This disease has a negative impact on various aspects, especially the economy. One way to develop herbal medicinal compounds is through local Indonesian wild plants, meniran (Phyllanthus urinaria). This research aims to determine the potential of the wild plant P. urinaria as an antiviral agent for FMD using an in silico approach using molecular docking. The compounds used as ligands are flavonoid compounds in P. urinaria, namely, routine, quercetin 7-methyl ether, quercetin 3-O-β-D-glucoside, quercetin, rhamnocitrin, astragalin, and kaempferol. This study used the control drug ribavirin as a comparison. The research stage began with the preparation of the RdRp protein from the FMD virus with Discovery Studio, ligand preparation with the Lipinski druglikeness test and minimization using OpenBabel, followed by docking and visualization. The research results found that the six flavonoid compounds in P. urinaria have potential as antiviral FMD by inhibiting RdRp, with the most potent compound being quercetin (-7.9 kcal/mol). Further research is needed, including in vitro and in vivo testing, to provide confidence in the potential of this wild plant as an antiviral for FMD.
A STUDI IN SILICO: POTENSI SENYAWA KATEKIN DAN TURUNANNYA DARI TEH HIJAU SEBAGAI INHIBITOR HGF SERTA PROFIL TOKSISITASNYA Sururi, Ahmad Misbakhus; Wati, First Ambar; Maharani, Dina Kartika
Unesa Journal of Chemistry Vol. 12 No. 2 (2023): Vol 12 No 2 (2023)
Publisher : Department of Chemistry, Faculty of Mathematics and Natural Sciences, Surabaya State University, located at Jl Ketintang, Surabaya, East Java, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26740/ujc.v12n2.p57-63

Abstract

Green tea is a plant with a high content of catechins. Catechins are a secondary metabolites that possess many benefits and potencies, one of which is as an antitumor. This study aims to describe the potential of catechin and its derivatives as antitumor inhibitor of HGF and their toxicity profiles through in silico analysis. The ligands used in this study were catechin, gallocatechin, epicatechin, and epigallocatechin. The results showed that epicatechin has better potency (-6.6 kcal/mol) than other catechin derivatives. The toxicity characteristics of the four catechins indicate that they do not exhibit hepatotoxicity, mutagenicity, or carcinogenicity, and possess a safe LD50 value. Further studies, such as in vitro and in vivo, must reveal its potential as an antitumor HGF inhibitor.
Bioactive Compounds of n-Hexane Fraction of Syzygium samarangense Stem Bark and Molecular Docking Study as Anticancer Agent Tukiran, Tukiran; Sururi, Ahmad Misbakhus; Constanty, Irene Cornelia
Molekul Vol 20 No 1 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.1.8673

Abstract

ABSTRACT. Syzygium samarangense or jambu Semarang is one of the typical Indonesian plants whose stem bark is rarely used. Research reports on stem bark provide the potential for development in the medical field, especially in cancer. The main objectives of this study were to identify its bioactive content and describe its potential bioactivity as an EGFR inhibitor for anticancer candidates in silico. The stages of the research was started with extraction (methanol), then fractionation (n-hexane) to obtain n-hexane fraction. Then, identification of the chemical content of the fractions was carried out using LC-MS. In order to know the content of anticancer potency of the identified compounds was analyzed by molecular docking. It can be reported that there are totally 35 compounds in the fraction. Based on molecular docking analysis, There were 4 of 35 compounds in the fraction, which had anticancer potency namely: isoengeletin (i); epibetulinic acid (ii); myricitrin (iii), and stigmasterol-3-O-β-D-glucoside (iv). Through PASS prediction data, it is known that the four compounds have the potency to be antineoplastic and anticarcinogenic with moderate to high activity categories. Further studies, such as in vitro and in vivo, are needed to validate its bioactivity as an anticancer. Keywords: anticancer, bioactivity, LC-MS, molecular docking, Syzygium samarangense
Co-Authors Ahwan, Zainul Ainiyah, Roisatul Aji, Fatit Rahmar Amang Fathurrohman Constanty, Irene Cornelia Dayat, Muhammad Dina Kartika Maharani Dwi Anggorowati Rahayu Endik Deni Nugroho Kasiman, Kasiman Reza Ardiansyah Tukiran Tukiran Wati, First Ambar Wibisono, Mulyono