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All Journal Eksakta : Berkala Ilmiah Bidang MIPA
Amalia Putri Lubis
Program Study of Pharmacy, Faculty of Health, Institut Teknologi dan Kesehatan Sumatera Utara, Padangsidimpuan, Indonesia
Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

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In Silico Evaluation of Quinoline Derivatives as PfLDH Inhibitors through Molecular Docking, Lipinski’s Rule, and ADMET Profiling Livia Putrima Rijas; Amalia Putri Lubis; Rahadian Zainul; Meksim Rebezov; Vikash Jakhmola; Tarek Elkhooly; Dini Liya Meirani Simatupang; Yolandha Putri
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 27 No. 02 (2026): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol27-iss02/669

Abstract

 This study aimed to evaluate quinoline-spiro derivatives as potential inhibitors of P. falciparum lactate dehydrogenase (PfLDH), a key enzyme involved in parasite energy metabolism, using an in silico approach. Molecular docking was performed to assess ligand-protein interactions, followed by drug-likeness evaluation based on Lipinski's Rule of Five and pharmacokinetic-toxicity prediction using ADMET analysis. The results showed that all tested compounds exhibited favorable binding interactions with PfLDH, thus demonstrating potential as enzyme inhibitors. Several compounds exhibited stronger binding affinity than reference ligands, suggesting that structural modifications with the spiro framework enhance interaction with the target protein. Most compounds also met drug-likeness criteria, although there were minor deviations. Among the compounds evaluated, one candidate, (Z)-2-((2-(7- chloroquinolin-4 -yl) hydrazinyl) methyl) -4-(3- methylbenzylidene)-2-azaspiro[4.5] decan-3-one showed the most balanced profile, based on results obtained by combining strong binding interactions with favorable pharmacokinetic properties and predicted low toxicity. Quinoline-spiro derivatives may be promising candidates for the development of antimalarial drugs targeting PfLDH. This study describes the integrated in silico evaluation of quinoline-spiro derivatives as PfLDH inhibitors, as drug candidates for further development.
In Silico Study of the Potential of Bioactive Compounds of Theobroma cacao as Antigingivitis Agents Amalia Putri Lubis; Hidayanti Hidayanti; Rahadian Zainul; Iffat Syafiqoh Afif; Siti Amiroch; Mohammad Jamhuri; Mohammad Hamim Zajuli Al Faroby
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 27 No. 04 (2026): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) In Progress
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol27-iss04/674

Abstract

This in silico study evaluated the antigingivitis potential of bioactive compounds from Theobroma cacao against matrix metalloproteinase-8 (MMP-8) (PDB ID: 5T35) using molecular docking and ADMET prediction. Molecular docking results showed that several compounds exhibited stronger binding affinities, indicated by lower docking scores, compared to the reference compound doxycycline. Among the evaluated ligands, 5,7-dihydroxy-3,4-dimethoxyflavone and procyanidin B1 demonstrated the most favorable binding interactions, primarily stabilized by hydrogen bonding and hydrophobic contacts within the active site. However, drug-likeness and ADMET analyses revealed that large polyphenolic compounds, particularly procyanidin B1, violated multiple pharmacokinetic criteria, suggesting limited oral bioavailability. In contrast, 5,7-dihydroxy-3,4-dimethoxyflavone showed an optimal balance between binding affinity and pharmacokinetic properties, with full compliance with Lipinski’s Rule of Five and Veber’s criteria, high predicted gastrointestinal absorption, and a favorable toxicity profile. Overall, this compound emerged as the most promising antigingivitis candidate from Theobroma cacao. These findings provide valuable molecular insights and support further experimental validation for the development of plant-based therapeutic agents targeting gingivitis..
Co-Authors Dini Liya Meirani Simatupang Hidayanti Hidayanti Iffat Syafiqoh Afif Livia Putrima Rijas Meksim Rebezov Mohammad Hamim Zajuli Al Faroby Mohammad Jamhuri Rahadian Zainul Siti Amiroch Tarek Elkhooly Vikash Jakhmola Yolandha Putri