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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.
Implementasi Pendampingan Sertifikasi Halal pada Usaha Mikro Kecil dan Menengah (UMKM) Dapur Trifa Aditya Maulana Perdana Putra; Khoirunnisa Muslimawati; Nabila Hadiah Akbar; Okta Mutia Sari; Putri Helena Junjung Buih; Novia Fahrina Purnama Sari; Muhammad Ariq Atthalla Akbar; Azizah Akbariani Ahmad
Jurnal Mandala Pengabdian Masyarakat Vol. 7 No. 1 (2026): Jurnal Mandala Pengabdian Masyarakat
Publisher : Progran Studi Farmasi Universitas Mandala Waluya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35311/jmpm.v7i1.1171

Abstract

Sertifikasi halal merupakan instrumen krusial bagi Usaha Mikro, Kecil, dan Menengah (UMKM) untuk meningkatkan kepercayaan konsumen dan daya saing pasar. Namun, banyak pelaku UMKM masih menghadapi kendala administratif dan teknis dalam memenuhi regulasi Sistem Jaminan Produk Halal (SJPH). Program ini bertujuan untuk mengakselerasi proses sertifikasi halal bagi UMKM "Dapur Trifa" di Banjarbaru melalui pendampingan administratif dan penyusunan dokumen SJPH.Metode pelaksanaan kegiatan meliputi empat tahap utama: survei awal untuk identifikasi kebutuhan mitra, sosialisasi regulasi halal secara daring, pendampingan intensif penyusunan dokumen, serta verifikasi lapangan. Materi edukasi difokuskan pada alur pendaftaran melalui sistem Sihalal, syarat administrasi, dan pengendalian titik kritis pada proses produksi. Hasil kegiatan menunjukkan peningkatan pemahaman mitra secara signifikan, terutama pada aspek pendaftaran resmi dan urgensi Nomor Induk Berusaha (NIB) dengan tingkat keberhasilan post-test mencapai 100% pada poin tersebut. Program ini berhasil menyelesaikan legalitas usaha mitra dengan terbitnya NIB pada 7 November 2025. Selain itu, tim pendamping berhasil menyusun draf final dokumen SJPH yang mencakup data bahan baku, alur produksi, dan manual halal yang telah diverifikasi secara langsung di lokasi produksi. Dengan selesainya dokumen ini, UMKM Dapur Trifa kini siap untuk melakukan pengajuan (submit) resmi ke Badan Penyelenggara Jaminan Produk Halal (BPJPH). Keberhasilan ini diharapkan dapat menjadi model pendampingan bagi UMKM pangan lainnya di wilayah Kalimantan Selatan.
Molecular Docking and In Silico Evaluation of Beluntas (Pluchea indica) Phytochemicals as Potential Angiotensin-Converting Enzyme Inhibitors for Hypertension Treatment Achmad Ramadhanna’il Rasjava; Nabila Hadiah Akbar; Aulia Rhamdani Arfan; Dyah Ayu Pramoda Wardani; Aditya Maulana Perdana Putra; Khoirunnisa Muslimawati; Putri Helena Junjung Buih; Taufik Muhammad Fakih
Borneo Journal of Pharmacy Vol. 9 No. 1 (2026): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v9i1.9706

Abstract

Hypertension remains a major global health concern due to its high prevalence and strong association with cardiovascular diseases and kidney failure. A key component of blood pressure regulation is the Angiotensin-Converting Enzyme (ACE), which catalyzes the conversion of Angiotensin I into the vasoconstrictor Angiotensin II, making it a primary target for antihypertensive drugs. Although synthetic ACE inhibitors such as ramiprilat are effective, their use is often associated with adverse effects, highlighting the need for safer alternatives. This study employs molecular docking and in silico analysis to evaluate the potential of phytochemicals from beluntas (Pluchea indica) as natural ACE inhibitors. A total of 110 phytoconstituents were screened for pharmacokinetic properties using ADMET analysis, leading to the selection of 20 ligands for docking simulations. Among these, 4,5-di-O-caffeoylquinic acid exhibited the highest binding affinity (-9.409 kcal/mol), followed by di-O-caffeoylquinic acid (-8.984 kcal/mol) and quercetin-3-O-β-D-galactopyranoside (-8.372 kcal/mol). These compounds demonstrated stronger binding affinities than the ACE natural substrate, Angiotensin I (-7.133 kcal/mol), and the ACE inhibitor, ramiprilat (-8.717 kcal/mol), suggesting their potential as competitive ACE inhibitors. The binding interactions of these compounds were characterized by hydrogen bonding with key catalytic residues (HIS368, GLU368), electrostatic stabilization, and hydrophobic interactions within the enzyme active site. Notably, caffeoylquinic acid derivatives closely mimicked the binding mode of ramiprilat, whereas quercetin glycosides exhibited a distinct interaction pattern, indicating a possible alternative inhibitory mechanism. These findings provide evidence supporting the potential of P. indica phytochemicals as natural ACE inhibitors and warrant further investigation into their therapeutic applications in hypertension management.
In Silico Evaluation of Kaempferol, Gallic Acid, and Stigmasterol from Lagerstroemia speciosa as Multi-Target Antidiabetic Agents: Molecular Docking and Dynamics Simulation Study Aditya Maulana Perdana Putra; Catherina Adeline Kurniawan; Anna Khumaira Sari; Nabila Hadiah Akbar; Khoirunnisa Muslimawati; Okta Muthia Sari; Dita Ayulia Dwi Sandi; Normaidah Normaidah; Putri Helena Junjung Buih; Ariranur Haniffadli
Borneo Journal of Pharmacy Vol. 9 No. 2 (2026): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v9i2.9720

Abstract

Diabetes mellitus (DM) is a chronic metabolic disorder that leads to severe complications and continues to increase in prevalence worldwide. Although Lagerstroemia speciosa is a well-recognized antidiabetic medicinal plant, most in silico studies have focused exclusively on its major constituent, leaving the antidiabetic potential of its other phytochemicals largely unexplored. This study investigated the multi-target antidiabetic potential of phytochemicals derived from L. speciosa leaves using an in silico approach targeting three key enzymes: aldose reductase, glucokinase, and glycogen synthase kinase 3-beta (GSK3-β). A total of 62 compounds were screened by molecular docking with AutoDock Vina, followed by toxicity predictions using ProTox-II and ToxTree. The top ligand for each target, kaempferol (aldose reductase), gallic acid (glucokinase), and stigmasterol (GSK3-β), was selected for further evaluation through molecular dynamics simulations using GROMACS 2016.3 for 100 ns. Structural and interaction stability were assessed through RMSD, RMSF, SASA, Rg, and RDF analyses. Binding free energies were calculated using the MM/PBSA method via g_mmpbsa. The results indicated that stigmasterol exhibited the most favorable MM/PBSA binding free energy (–133.377 kJ/mol), followed by kaempferol (–65.714 kJ/mol) and gallic acid (–45.629 kJ/mol). However, this favorable energy was dominated by nonspecific van der Waals contributions, consistent with the diffuse interaction patterns and low hydrogen-bond occupancy (4.24%) for stigmasterol. Kaempferol exhibited the highest hydrogen-bond occupancy (64.38%), indicating a stable, consistent interaction with its target enzyme. Rg and RDF analyses confirmed the compactness and specific atomic interactions of the kaempferol and gallic acid complexes.
Studi Perbandingan Antara Maserasi dan Accelerated Solvent Extraction (ASE) terhadap Hasil Ekstrak Daun Kalangkala (Litsea angulata) Nabila Hadiah Akbar; Putri Helena Junjung Buih; Khoirunnisa Muslimawati; Aditya Maulana Perdana Putra; Adhindha Amalia; Dhea Juliana Putri
Journal of Pharmaceutical and Sciences JPS Volume 9 Nomor 1 (2026)
Publisher : Fakultas Farmasi Universitas Tjut Nyak Dhien

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36490/journal-jps.com.v9i1.1305

Abstract

Kalangkala (Litsea angulata) is an endemic plant of Kalimantan that has long been used in local traditional medicine to manage various health conditions. Phytochemical reports indicate that Kalangkala contains diverse secondary metabolites, including phenolics, flavonoids, alkaloids, tannins, saponins, terpenoids, steroids, and carotenoids. Therefore, selecting an appropriate extraction method is essential to maximize metabolite recovery while minimizing degradation. This experimental study compared the extraction yield of Kalangkala leaf extract obtained using maceration and ASE (Accelerated Solvent Extraction) methods. Each method was performed in three replicates and the percentage yield was calculated. Maceration produced yields of 2.10-2.18%, whereas ASE produced higher yields of 13.25-14.01%. the mean yield of maceration was 2.14 ± 0.04% (95% Cl: 2.04-2.24), while ASE achieved 13.64 ± 0.38% (95%Cl: 12.69-14.58). A two-tailed Welch’s t-test confirmed a statistically significant difference between methods (p = 0.00032), with a mean difference of 11.49% (95% Cl: 10.56-12.42). In conclusion, ASE provided a higher extraction yield than maceration under the conditions evaluated in this study.