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Rahadian Zainul
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia
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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; Rahadian Zainul; Meksim Rebezov; Vikash Jakhmola; Tarek Elkhooly
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)
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..
In Silico Evaluation of Gynura divaricata Phytochemicals as PTP1B (1T49) Inhibitors for Antidiabetic Therapy Christina JR. Esmaralda Lumbantobing; Zsa Zsa Fitria Alizar; Iffat Ayafiqoh Afif; Rahadian Zainul
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 27 No. 05 (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-iss05/736

Abstract

Effective management of type 2 diabetes mellitus (T2DM) requires therapeutic agents that can improve insulin sensitivity by modulating key molecular targets such as Protein Tyrosine Phosphatase 1B (PTP1B). However, the potential of Gynura divaricata phytochemicals as natural PTP1B inhibitors remains insufficiently characterized, despite the plant’s reported antidiabetic activity. Therefore, systematic computational screening is needed to identify promising compounds and prioritize candidates for further experimental evaluation. Such prioritization is important to reduce experimental burden and accelerate discovery of plant-derived antidiabetic leads. This study aimed to evaluate selected phytochemicals from G. divaricata as potential PTP1B inhibitors using molecular docking, drug-likeness assessment, and ADMET prediction. Docking was performed against PTP1B (PDB ID: 1T49), followed by redocking validation and pharmacokinetic analysis. Among the tested compounds, 3,5-dicaffeoylquinic acid showed the strongest binding affinity, with a docking score of −6.806 kcal/mol and an RMSD of 1.614 Å, followed by 3,4-dicaffeoylquinic acid (−6.383 kcal/mol). Redocking produced an RMSD of 1.388 Å, confirming protocol reliability. ADMET prediction showed intestinal absorption ranging from 17.004% to 77.207%, while 3,5-dicaffeoylquinic acid was predicted to be non-hepatotoxic, AMES-negative, and non-inhibitory toward major CYP enzymes. These findings support caffeoylquinic acid derivatives as promising candidates for further in vitro and in vivo antidiabetic studies.
Co-Authors Amalia Putri Lubis Christina JR. Esmaralda Lumbantobing Hidayanti Hidayanti Iffat Ayafiqoh Afif Iffat Syafiqoh Afif Livia Putrima Rijas Meksim Rebezov Mohammad Hamim Zajuli Al Faroby Mohammad Jamhuri Siti Amiroch Tarek Elkhooly Vikash Jakhmola Zsa Zsa Fitria Alizar