Article Per Year (5 Year)
p-Index From 2021 - 2026
0.23
P-Index
This Author published in this journals
All Journal Prisma Sains: Jurnal Pengkajian Ilmu dan Pembelajaran Matematika dan IPA IKIP Mataram
Ida Bagus Oka Wisnu Andhika
University of Surabaya
Biochemistry, Genetics & Molecular Biology Earth & Planetary Sciences Education Electrical & Electronics Engineering Energy Engineering Environmental Science Mathematics Physics Other

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
In Silico Study of 4-Chloro-N-(Phenylcarbamothioyl)-benzamide as an Anticancer Candidate: Molecular Docking Analysis and ADMET Profiling Ida Bagus Oka Wisnu Andhika; Dini Kesuma; Aguslina Kirtishanti
Prisma Sains : Jurnal Pengkajian Ilmu dan Pembelajaran Matematika dan IPA IKIP Mataram Vol. 14 No. 4: October 2026
Publisher : Universitas Pendidikan Mandalika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/j-ps.v14i4.22783

Abstract

Glutaminase (GLS) is an enzyme involved in cellular glutamine metabolism and has been investigated as a potential target in cancer research. This study aimed to conduct an exploratory in silico assessment of 4-chloro-N-(phenylcarbamothioyl)-benzamide (4-Cl-PCTB) through molecular docking against GLS and prediction of its physicochemical and ADMET properties. The molecular structure of 4-Cl-PCTB was prepared using Chem3D version 16.0, while molecular docking was performed using Molegro Virtual Docker version 7.0 with the GLS structure obtained from the Protein Data Bank (PDB ID: 8JUB). The predicted physicochemical and pharmacokinetic properties were evaluated using SwissADME and pkCSM. The reported molecular docking analysis yielded a Rerank Score of −78.023 for 4-Cl-PCTB, compared with −85.728 for lapatinib. The predicted human intestinal absorption of 4-Cl-PCTB was 88.309%, while its molecular weight and consensus LogP were reported as 290.77 Da and 2.73, respectively. These results represent computational predictions and do not establish experimentally confirmed GLS binding affinity, enzyme inhibition, oral bioavailability, or safety. Furthermore, limitations in the available docking documentation and inconsistencies in some reported computational parameters restrict the interpretation of the findings. The comparison with lapatinib should also be interpreted cautiously because it was not established as a GLS-specific reference inhibitor. In conclusion, 4-Cl-PCTB warrants further investigation as a computationally assessed compound; however, its potential as an anticancer candidate remains unconfirmed. Reproducible docking studies, biochemical GLS inhibition assays, and appropriate cellular experiments are required to establish its biological relevance.
Co-Authors Aguslina Kirtishanti Aguslina Kirtishanti