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Journal of Pharmascience
Published by Universitas Lambung Mangkurat
ISSN : 23555386     EISSN : 24609560     DOI : https://doi.org/10.20527/jps.v13i1
Core Subject :
ournal of Pharmascience accepts scientific articles as original reasearch articles and review articles on pharmacy and health. Journal of Pharmascience publishes various scientific articles covering Pharmacy and Pharmaceutical Sciences in the field but not limited to: Clinical Pharmacy Community Pharmacy Pharmacology Natural Pharmacy Pharmaceutical Chemistry Pharmaceutical Technology Pharmaceutical Management Pharmaceutical Education Apart from the topics above, the Journal of Pharmascience also accepts other manuscripts in the health field, such as: Validation and development of analytical methods for a variety of samples, including food Implementation and analysis of a variety of surveys related to medical therapy, disease, health procedures, and other aspects of health
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Articles 362 Documents
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In silico Evaluation of Quercetin and Apigenin from Litsea angulata as Potential Dual Binders of DPP-4 and SUR1 Aulia Rhamadani Arfan; Nabila Hadiah Akbar; Taufik Muhammad Fakih; Tegar Asandra Ghifari; Sulthan Waliid Anggara Wisesa
Journal of Pharmascience Vol. 13 No. 1 (2026): Jurnal Pharmascience
Publisher : Universitas Lambung Mangkurat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20527/jps.v13i1.24835

Abstract

Litsea angulata leaves have traditionally been used for diabetes management; however, the molecular mechanisms underlying their antidiabetic activity remain poorly understood. This study aimed to evaluate the interaction potential of two major flavonoids from L. angulata, quercetin and apigenin, against two protein targets associated with type 2 diabetes mellitus: dipeptidyl peptidase-4 (DPP-4, PDB ID: 1X70) and sulfonylurea receptor 1 (SUR1, PDB ID: 5YKG). Ligand structures were optimized using density functional theory at the B3LYP/6-31G level, followed by molecular docking simulations using AutoDock Vina. Sitagliptin and glibenclamide were used as reference ligands for DPP-4 and SUR1, respectively. The docking results showed that quercetin and apigenin exhibited moderate binding affinities toward DPP-4 (–8.0 and –7.5 kcal/mol), interacting with key residues including Arg125 and Tyr547. In contrast, both flavonoids demonstrated stronger predicted binding energies toward SUR1 (–9.1 and –9.0 kcal/mol) compared with glibenclamide (–8.8 kcal/mol), although the interactions occurred at residues different from the primary functional binding site. The protein–ligand interactions were mainly stabilized by π–π stacking and van der Waals interactions rather than strong hydrogen bonds. Additional in silico analysis indicated that both compounds possess favorable physicochemical and pharmacokinetic properties based on ADME prediction, while toxicity assessment suggested relatively acceptable safety profiles. These findings indicate that quercetin and apigenin may serve as promising flavonoid scaffolds for the development of antidiabetic agents targeting multiple proteins involved in glucose regulation. Further experimental studies are required to validate their pharmacological activity and clarify their mechanisms of action.
Molecular Docking Studies and ADME-Tox Prediction of Phytocompounds from Lycopersicon esculentum mill. as a Drug Candidate for Alopecia Treatment Zulpakor Oktoba; Recky Patala; Muhammad Fitra Wardhana Sayoeti; Putu Ristyaning Ayu Sangging; Tri Umiana Soleha
Journal of Pharmascience Vol. 13 No. 1 (2026): Jurnal Pharmascience
Publisher : Universitas Lambung Mangkurat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20527/jps.v13i1.24836

Abstract

Alopecia is a disorder of the hair follicles that causes hair loss, either in limited areas or throughout the entire body. This study aims to evaluate the potential and molecular interactions of compounds found in the Rampai plant (Lycopersicon esculentum Mill.). The Rampai plant is known to contain various secondary metabolites such as alkaloids, flavonoids, arbutin, amygdalin, and pectin, which have the potential to be developed as antialopecia drug candidates through an in-silico approach to androgen receptors (PDB ID: 4K7A) and ADME-Tox profile predictions. The in-silico approach was conducted using the molecular docking method to predict the interaction between the active compounds from the Rampai plant and the androgen receptor using Autodock Tools 1.5.7 and Vina software, while the ADME-Tox analysis was conducted through the pkCSM platform. The molecular docking results showed that the reference ligand (Minoxidil) had an affinity energy of −7.353 kcal/mol, while the test compound with the best affinity was isorhamnetin with a value of −8.398 kcal/mol, which was lower (more stable) than Minoxidil. In addition, the ADME-Tox prediction results for isorhamnetin show favorable pharmacokinetic characteristics, especially in terms of skin permeability, absorption and distribution. Thus, isorhamnetin has the potential as an androgen receptor antagonist and a role in the development of therapies for alopecia.

Page 37 of 37 | Total Record : 362

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