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All Journal ad-Dawaa : Journal of Pharmaceutical Sciences Current Research on Biosciences and Biotechnology Sasambo Journal of Pharmacy International Journal of Health, Engineering and Technology Journal Pharmacy of Tanjungpura
Muhammad Andre Reynaldi
Department Of Pharmacy, STIKES Arjuna, Laguboti District, Toba Regency, North Sumatra 22381, Indonesia
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Dentistry Engineering Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mechanical Engineering Medicine & Pharmacology Nursing Public Health Veterinary

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Potensi anti-kanker payudara tanaman songga (Strychnos lucida R.Br): Tinjauan interaksi molekuler terhadap reseptor estrogen-α in silico Muhammad Andre Reynaldi; Arif Setiawansyah
Sasambo Journal of Pharmacy Vol. 3 No. 1 (2022): April
Publisher : Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/sjp.v3i1.149

Abstract

Songga (Styrchnos lucida R.Br) is a plant that has potential to be developed as an anti-breast cancer against. This study was conducted to predict the secondary metabolite derived from songga, which potential as anti-breast cancer through inhibition of estrogen receptor-α. A molecular docking study was carried out using Autodock Vina assisted by AutodockTool and Biovia Discovery Studio. The study used estrogen receptor-α as a protein and ten compounds from songga as ligands. The 3D structure of estrogen receptor-α and ten ligands were obtained from Protein Data Bank and the PubChem database. The result revealed that strychnine N-oxide is the compound that has the lowest free binding energy and inhibition constant with the value 9.6 kcal/mol and 0.09 µM, respectively. This indicated that strychnine N-oxide has an excellent affinity for estrogen receptor-α. Thus, this compound is predicted to inhibit the estrogen receptor-α and can be developed as anti-breast cancer. However, further investigations such as molecular dynamics simulation, in vitro and in vivo assays should be undertaken.
Molecular docking-based virtual screening of antidiabetic agents from Songga (Strychnos lucida R.Br.): an Indonesian native plant Arif Setiawansyah; Muhammad Andre Reynaldi; Daryono Hadi Tjahjono; Sukrasno
Current Research on Bioscences and Biotechnology Vol. 3 No. 2 (2022)
Publisher : Institut Teknologi Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.5614/crbb.2022.3.2/82KYTCPW

Abstract

This study was carried out to predict the compounds derived from Songga that have potential as antidiabetic and predict their mechanism of action on various pathways of glucose regulation in diabetes mellitus by molecular docking. Molecular docking-based virtual screening was done by using AutoDock Vina software assisted by AutoDockTools. The test compounds used for virtual screening were obtained from literature studies and were combined with Lipinski’s rule to select the compounds for the prediction of lead candidates that can be used in oral administration. The receptors used in this study were human aldose reductase, human maltase-glucoamylase, PPAR-gamma, pancreatic beta-cell SUR1, and human DPP-IV. The validation of the molecular docking method of five target receptors showed that RMSD values of human aldose reductase, human maltase-glucoamylase, PPAR-gamma, pancreatic beta-cell SUR1, and human DPP-IV were 0.6446 Å, 1.8668 Å, 0.2527 Å, 1.7452 Å, and 1.7439 Å, respectively. From the molecular docking-based virtual screening, we discovered that for each target protein, there were one to three optimal compounds that have the best interaction in our investigation. Those compounds were chlorogenic acid on human aldose reductase, phyllamycin A, chlorogenic acid, and brucine N-oxide on human maltase-glucoamylase, phyllamycin A on PPAR-gamma, strychnine N-oxide on pancreatic beta-cell SUR1 and strychnine on human DPP-IV with binding affinity value of -9.9 kcal/mol, -7.6 kcal/mol, -9.9 kcal/mol, -8.8 kcal/mol, and -6.2 kcal/mol, respectively. Several compounds are predicted to have potential to be developed as antidiabetic agents. However, further laboratory investigations like in vitro and in vivo assays need to be conducted.
Antibacterial Activity of Crude Ethanolic Leaves Extract of Artocarpus heterophyllus Lam. Cultivated in Toba Region against Staphylococcus aureus Ayu Sibagariang; Muhammad Andre Reynaldi; Rony Sitohang
International Journal of Health Engineering and Technology Vol. 1 No. 5 (2023): IJHET - JANUARY 2023
Publisher : CV. AFDIFAL MAJU BERKAH

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (592.167 KB) | DOI: 10.55227/ijhet.v1i5.99

Abstract

Jackfruit leaves (Artocarpus heterophyllus Lam.) was tested for its antibacterial activity against a human pathogenic bacterium, Staphylococcus aureus in vitro. Jackfruit leaves were collected from a forest region in the Toba Regency, North Sumatra and air-dried for five days. The dried leaves were crushed into powder to obtain simplicia and macerated using EtOH. The crude extracts were concentrated in vacuo using a rotary-evaporator and diluted into various concentrations (25, 50, 75, 100%) for antibacterial assay. The results showed that the antibacterial activity of extracts followed a concentration-dependent manner with the highest inhibition as expressed in the diameter of inhibitor zone reached 19 mm. The MIC50 value generated from a linear regression analysis between diameter of inhibition zone and concentration was determined at 10% of extract to display its effective concentration. The findings may be further investigated through phytochemical analysis and the selection of different organic solvents to maximize the bioactivity of jackfruit from this region.
Analisis Perbandingan Metode Autodock 4.2 dan Autodock Vina dalam Memprediksi Interaksi Thiazolidinedione dengan Reseptor PPARG Reynaldi, Muhammad Andre; Faradilla, Aulia; Sari, Rafika; Riza, Hafrizal; Najini, Robby
Ad-Dawaa: Journal of Pharmaceutical Sciences Vol. 7 No. 1 (2024)
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/djps.v7i1.47852

Abstract

Introduction: Molecular docking simulation is an in silico method that plays a role in drug discovery and analyzing drug interactions with receptors. The method using Autodock 4.2 and Autodock Vina is widely used in molecular docking simulations, especially for analyzing interactions that occur between ligands and receptors. Aims: This study was aims to compare the Autodock 4.2 and Autodock Vina methods in simulating the docking of thiazolidinedione against PPARG in terms of bond energy and type of interaction parameters. Methods: The method used in this research was molecular docking simulation using Autodock 4.2 and Autodock Vina. The two methods compared the interaction results and binding affinity scores in the thiazolidinedione group against PPARG. Result: The results of this study show that the interactions using the Autodock 4.2 and Autodock Vina methods have similar amino acids that are bound and the same active site. The binding affinity score also shows that the best are troglitazone, pioglitazone, native ligand and rosiglitazone. Conclusion: Based on the results of this study, it shows that molecular docking simulations using the Autodock 4.2 and Autodock Vina methods thiazolidinedione with PPARG have similar docking score patterns and almost the same types of interactions.
MOLECULAR DOCKING SENYAWA PADA KOMPOSISI CINCALOK TERHADAP RESEPTOR PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE Reynaldi, Muhammad Andre; Faradilla, Aulia; Nurbaeti, Siti Nani; IH, Harianto; Fajriaty, Inarah
Journal Pharmacy Of Tanjungpura Vol 1, No 1 (2023): Oktober
Publisher : Universitas Tanjungpura

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Abstract

Cincalok merupakan makanan khas Kalimantan dengan komposisi udang rebon yang kaya astaxanthin, cabai yang kaya capsaicin, dan bawang putih yang kaya allicin. Penelitian ini dilakukan molecular docking senyawa tersebut terhadap reseptor penyakit malaria (Plasmodium Falciparum Dihydroorotate Dehydrogenase). Tujuan penelitian ini untuk mengembangkan calon kandidat obat baru dalam mengatasi penyakit malaria secara in silico pada senyawa yang  terkandung dalam cincalok. Metode yang digunakan pada penelitian ini secara molecular docking menggunakan perangkat lunak autodock vina 1.1.2., dengan senyawa uji (astaxanthin, capsaicin, dan allicin) dan kontrol pembanding (artimisinin dan klorokuin). Hasil penelitian ini berdasarkan binding affinity yang diperoleh menunjukkan bahwa senyawa capsaicin memiliki nilai affinity paling negatif (-8,2 kkal/mol) dibandingkan astaxanthin (-6,5 kkal/mol) dan allicin (-4,7 kkal/mol) bahkan melebihi klorokuin (-7,2 kkal/mol) dan mendekati binding affinity artimisinin (-8,4 kkal/mol). Kesimpulan dari penelitian ini yaitu senyawa yang terkandung dalam cincalok diprediksi berpotensi untuk berikatan terhadap reseptor malaria.
STUDI POTENSI TARGET RESEPTOR SENYAWA PADA BAWANG PUTIH MENGGUNAKAN SWISS TARGET PREDICTION Reynaldi, Muhammad Andre
Journal Pharmacy Of Tanjungpura Vol 2, No 1 (2024): Oktober
Publisher : Universitas Tanjungpura

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Abstract

Senyawa bioaktif bawang putih, seperti alisin, alliin, dan diallyl sulfida, telah dilaporkan memiliki berbagai aktivitas farmakologis, termasuk efek antiinflamasi dan antikanker. Namun, pemahaman mengenai target reseptor spesifik dari senyawa-senyawa ini masih terbatas. Penelitian ini bertujuan untuk mengidentifikasi target reseptor potensial dari senyawa tersebut menggunakan pendekatan in silico melalui platform Swiss Target Prediction berbasis web. Struktur senyawa dianalisis untuk memprediksi interaksinya dengan reseptor manusia, memberikan wawasan awal tentang mekanisme kerja potensialnya. Hasil menunjukkan bahwa alisin memiliki probabilitas interaksi tinggi dengan Epidermal Growth Factor Receptor (EGFR) dan Nitric Oxide Synthase, mendukung efek antiinflamasi dan antikankernya. Alliin menunjukkan interaksi dengan reseptor neurotransmiter, sedangkan diallyl sulfida berpotensi memengaruhi reseptor hormonal. Kesimpulannya, penelitian ini menyediakan landasan awal bagi pengembangan agen terapeutik berbasis bawang putih yang lebih efektif dan terarah.
LIGAND-BASED ANALYSIS OF COMPOUNDS ON GARLIC USING SWISS SIMILARITY Reynaldi, Muhammad Andre
Journal Pharmacy Of Tanjungpura Vol 2, No 2 (2025): APRIL
Publisher : Universitas Tanjungpura

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Abstract

Garlic (Allium sativum) is widely recognized for its bioactive compounds with potential therapeutic effects. This study aimed to conduct a ligand-based analysis of active garlic compounds using SwissSimilarity to identify structural similarities with known bioactive molecules. The compounds analyzed included allicin, alliin, and diallyl sulfide. Molecular structures were obtained from the PubChem database and analyzed through SwissSimilarity by selecting the "Bioactive molecules" class and applying the "Combine LigandExpo" screening method. The results showed that allicin exhibited a high similarity score (0.845) with 3-(prop-2-ene-1-sulfinyl)-propene-1-thiol, known as a glutathione reductase inhibitor, as well as other structures related to antibacterial and antioxidant activities. Alliin demonstrated a high similarity to S-acetonylcysteine (0.992) and cysteine-S-acetamide, suggesting potential antiviral and immunomodulatory properties through interactions with human and viral proteins. Diallyl sulfide showed similarity with tetramethylthiuram monosulfide (0.701) and amyl nitrite, indicating possible effects on the cardiovascular system. This study confirms that a ligand-based computational approach can effectively identify the pharmacological potential of garlic compounds and provides a scientific basis for further development of natural product-based drug candidates.
Co-Authors Arif Setiawansyah Ayu Sibagariang Daryono Hadi Tjahjono Fajriaty, Inarah Faradilla, Aulia Hafrizal Riza, Hafrizal IH, Harianto Najini, Robby Rafika Sari Rony Sitohang Siti Nani Nurbaeti Sukrasno