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Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase Riswanto, Florentinus D. Octa; Hariono, Maywan; Yuliani, Sri Hartati; Istyastono, Enade Perdana
INDONESIAN JOURNAL OF PHARMACY Vol 28 No 2, 2017
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (897.108 KB) | DOI: 10.14499/indonesianjpharm28iss2pp100

Abstract

One of well-established biological activities for chalcone derivatives is as acetylcholinesterase inhibitors, which can be developed for the therapy of Alzheimer’s disease. Assisted byretrospectively validated structure-based virtual screening (SBVS) protocol to identify potent acetylcholinesterase inhibitors, 80chalcone derivatives were designed and virtually screened. The F-measure value as the parameter of the predictive ability of the SBVS protocol developed in the research presented in this article was 0.413, which was considerably better than the original SBVS protocol (F-measure = 0.226). Among the screened chalcone derivatives two were selected as potential lead compounds to designpotent inhibitors for acetylcholinesterase: 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one(3k) and 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (4k).
Rancangan Obat Berbantukan Komputer: Inovasi Alat untuk Permodelan Hariono, Maywan
Seminar Nasional Informatika Medis (SNIMed) 2017
Publisher : Magister Teknik Informatika, Universitas Islam Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Rancangan Obat Berbantukan Komputer (ROBK) merupakan disiplin dari berbagai ragam ilmu yang saat ini sedang menarik untuk diaplikasikan baik pada penelitian dasar maupun penelitian tingkat lanjut. Pada awal era penemuan obat, peneliti mengalami kesulitan mendapatkan informasi mengenai hubungan antara struktur molekul obat dengan aktivitas farmakologinya. Penemuan memerlukan proses yang cukup panjang (± 20 tahun), dana yang besar dan kerjasama dari berbagai disiplin ilmu seperti biologi, kimia, komputasi, farmasi dan sebagainya. Dengan berkembangnya teknologi komputer disertai informasi molekul biologi (bioinformatika) beserta molekul kimia (kemoinformatika), suatu obat dapat dimodelkan terlebih dahulu dan disimulasi untuk memprediksi aktivitas obatnya sebelum diujicobakan ke binatang dan manusia. Hal ini bisa mengurangi panjangnya proses penemuan obat (trial and error) dan menghemat biaya penelitian karena hanya model obat yang diprediksi aktif yang akan diteliti lebih lanjut. Penggunaan perangkat lunak untuk permodelan obat yang saat ini banyak yang tidak berbayar meningkatkan animo berbagai disiplin ilmu untuk memanfatkan teknologi komputasi untuk merancang obat secara rasional.
MOLECULAR DYNAMICS STUDIES OF FULL HUMAN MATRIX METALLOPROTEINASE 9 LIGANDED WITH N-HYDROXY-2-[(4-PHENYLPHENYL) SULFONYL-PROPAN-2-YLOXYAMINO] ACETAMIDE Roy Gunawan Wicaksono; Maywan Hariono; Enade Perdana Istyastono
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 17, No 1 (2020)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1038.827 KB) | DOI: 10.24071/jpsc.001970

Abstract

The research presented in this article aimed to provide a full quarternary structure of human matrix metalloproteinase 9 (MMP9) enzyme with a ligand in the catalytic site for structure-based virtual screening. The enzyme plays an important role in wound healing of diabetic foot ulcer. By employing the primary structure of the enzyme obtained from UniProt database (UniProt:P14780), the theoretical structure of full apoenzyme of the human MMP9 (PDB:1LKG), the crystal structures of the catalytic domain (PDB:4H3X) and the hemopexin domain (PDB:1ITV) of the human MMP9, homology modeling studies have been performed. The ligand N-2-(biphenyl-4-yl-sulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid (CC27) or N-hydroxy-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]acetamide (IUPAC version) from PDB:4H3X was embedded in the catalytic site of the enzyme. The modeling made use of the modules of homology modeling in YASARA structure. Subsequently, molecular dynamics (MD) simulations in YASARA structure were performed to examine the stability of the enzyme. The homology model was found stable after 5.05 ns and the lowest energy of the model was found at the 6.40 ns of the MD production run. This lowest energy snapshot was then energetically minimized and analyzed for its applicability for virtual screening. This optimized model was then stored in Mendeley Data (DOI: 10.17632/4gsb4p75gz.1).
Antihyperlipidemia and Antihyperglycemic Studies of Arcangelisiaflava(L.)Merr. Phenolic Compound: Incorporation of In Vivo and In Silico Study at Molecular Level Wahyuning Setyani; Hanny Setyowati; Dwi Hadi Setya Palupi; Hanievia Rahayunnissa; Maywan Hariono
Indonesian Journal of Pharmaceutical Science and Technology Vol 6, No 2 (2019)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (705.852 KB) | DOI: 10.24198/ijpst.v6i2.20211

Abstract

Yellow root had been extensively studied its potential as herbal medicines in many pharmacologic activities due to its alkaloid content namely berberine. To date, there is no study of the yellow root as the source of flavonoid to have anti-hyperglycemia and anti-hyperlipidemia effect. This present study focuses on flavonoid fraction being investigated its in vivo potential to reduce blood glucose level (165mg/dL at 28mg/kg of a fraction, peroxidase inhibition and catalase activation. The extract was obtained from the fresh yellow root, using the re-maceration method. These extracts were calculated as yield (%), then followed by a preliminary phytochemical investigation. The evaluation of anti-hyperglycemic and anti-hyperlipidemia activity was done using the fraction form of yellow root. The isolation of phenolic compounds was carried out by radial chromatography (chromatotron). The isolated compound was then structurally and computationally characterized using NMR and molecular docking, respectively. The fraction reduced the activity of peroxidase  (6.33%) at 14 mg/kg and increase catalase activity (15.74%) at 28 mg/kg of body weight of fraction, respectively. An effort to isolate the flavonoid in the fraction reveals a rutin-like structure, a flavonoid glycoside. This result, therefore, guides the utilization of rutin and its aglycon as the model of lipid peroxidase inhibitor and catalase activator upon in silico molecular docking.Keywords: anti-hyperglycemia, anti-hyperlipidemia, molecular docking, a phenolic compound, yellow root
Exploration of Indonesian Plants as Skin Lightening against Tyrosinase: A Virtual Screening Pandu Hariyono; Jasson Rhinehard Karamoy; Maywan Hariono
Indonesian Journal of Pharmaceutical Science and Technology Suppl. 2, No. 2 (2019)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (836.774 KB) | DOI: 10.24198/ijpst.v1i2.20194

Abstract

Aesthetic is nowadays becoming as one of the important things for people to increase self-confidence. Flawless skin could be one of the desired looks especially for females which is a valuable cosmetics market. Skin browning is often associated with dermatological problems which may lead to hyperpigmentation due to the increase of the melanin biosynthesis. Skin browning could be caused by the overproduction of melanin which is accelerated by the presence of human tyrosinase. Therefore, the inhibition of this kind of enzyme is associated with skin lightening. In this present study, we perform in silico virtual screening against human tyrosinase by utilizing a natural product database from Indonesia Herbal Database (http://herbaldb.farmasi.ui.ac.id/v3/) to select 20 hit compounds. The simulation was carried using AutoDock Vina via molecular docking. The result shows that from 200 compounds of the database, those hits have a free energy of binding range from -12.1 to -9.2 kcal/mol predicting the affinity of the corresponding compounds towards human tyrosinase associating with its potential as a skin whitening agent. The hits correspond to their presence in Indonesian local plant that could be potential as resources for skin whitening.Keywords: Indonesian plant, molecular docking, skin lightening, tyrosinase, virtual screening.
In Silico Study of Thioguanine Derivatives as Hemopexin Matrix Metalloproteinase9 (PEX-9) Inhibitors Kevin Cahaya Putra; Ervan Setyo Nugroho; Yohanes Krisna Wisnumurti; Sangga Putra Dewa; Benedictus Wisnu Putra Jati; Reynaldo Tiara; Dewi Setyaningsih; Maywan Hariono
Indonesian Journal of Pharmaceutical Science and Technology Suppl. 2, No. 2 (2019)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (788.495 KB) | DOI: 10.24198/ijpst.v1i2.20195

Abstract

Matrix Metalloproteinase (MMP) was broadly studied as one of the protein targets in stopping angiogenesis. The most common target in MMP, i.e., the catalytic site, is reported as being the non-selective target for inhibition amongst all MMPs, but its inhibition is associated with adverse side effects. Hemopexin in MMP9 (PEX9) was found to be different to the other domains in the MMP family, which could be the next target for anticancer due to the availability of its crystal structure in the protein data bank (pdb). In this study, we design the analogues of a compound from the ZINC database bearing a pyrimidinone scaffold which previously showed activity as a PEX9 inhibitor using molecular docking. The docking is carried out using Autodock 4.0 with parameters such as 250 run and lammarckian genetic algorithm. The result shows that six designed compounds have a free energy of binding from -7.0 to -11.0 kcal/mol. The important amino acid residues which are involved in the hydrogen bond interaction are ARG106, GLU60, GLU14, and GLN154. In conclusion, the six design compounds could give an insight mechanism to inhibit the PEX-9 activity in silico.Keywords: Docking, Hemopexin, MMP9, PEX9, Thioguanine
AKTIVITAS LARVASIDA EKSTRAK ETANOL, FRAKSI N-HEKSAN, ETIL ASETAT, DAN METANOL DAUN SEMBUKAN TERHADAP LARVA NYAMUK Aedes aegypti DAN ANOPHELES INSTAR III Rollando Rollando; Maywan Hariono
Majalah Obat Tradisional Vol 21, No 3 (2016)
Publisher : Faculty of Pharmacy, Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (614.396 KB) | DOI: 10.22146/tradmedj.17307

Abstract

Stinkvine (Paederia foetida L.) is known as a plant that has many properties that are empirically used in traditional medicine. However, information of utilization of Stinkvine leaf outside as a traditional medicine has not been discovered yet. This research aims to determine the potential larvicidal extracts and fractions of stinkvine leaf. The ethanol extract of stinkvine leaf fractionated using column chromatography with n-hexane, ethyl acetate, and methanol. Larvicidal activity test against Aedes aegypti and Anopheles III instar was done using 25 larvae for each treatment extracts and fractions in 5 series of concentration, and left exposed for 24 hours. Total mortality of larvae is calculated and analyzed using a modified Finney probit to determine the LC50 and LC90 values. The results showed larvicidal activity on larvae of Aedes aegypti mosquitoes with LC50 and LC90 value of n-hexane, ethyl acetate, and methanol fraction respectively 67,89 ; 10,92 ; 30,98 µg/mL and 114,11 ; 18,80 ; 54, 12 µg/mL. Larvicidal activity on larvae of Anopheles mosquitoes with LC50 and LC90 value of n-hexane, ethyl acetate, and methanol fraction respectively 50,76 ; 14,96 ; 60,82 µg/mL and 87,23 ; 25,65 ; 90,92 µg/mL. Ethyl acetate fraction of ethanol extract of stinkvine leaf (Paederia foetida L.) shows to have highest larvicidal activity against the mosquito larvae of Aedes aegypti and Anopheles. The results of GC-MS analysis of the ethyl acetate fraction showed there are 15 compounds, a constituent component consisting of lupeol (20,32 %), gamma-sitosterol (12,22 %), cyclohexanecarboxamide (11,82 %), campesterol (11,45 %), 3-butenol, 4- (2,6,6-trimethyl-1-sikloheksenil) (7,98 %), siklolanos-24-en-3-ol (7,87%), and there are 9 other components with a percentage amount of 0,18 to 5,86 %.
MOLECULAR DOCKING OF COMPOUNDS FROM Chaetomium Sp. AGAINST HUMAN ESTROGEN RECEPTOR ALPHA IN SEARCHING ANTI BREAST CANCER Maywan Hariono; Rollando Rollando
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 13, No 1 (2016)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (526.372 KB) | DOI: 10.24071/jpsc.00128

Abstract

A study on molecular docking-based virtual screening has been conducted to select virtual hit of compounds, reported its existence in fungal endophytes of Chaetomium sp. as cytotoxic agent of breast cancer. The ligands were docked into Human Estrogen Receptor alpha (HERa) as the protein which regulates the breast cancer growth via estradiol-estrogen receptor binding intervention. The results showed that two compounds bearing xanthone and two compounds bearing benzonaphtyridinedione scaffolds were selected as virtual hit ligands for HERa leading to the conclusion that these compounds were good to be developed as anti breast cancer.
Multiple Response Optimization of a HPLC Method for Analyzing Resorcinol and 4-n-Butyl Resorcinol in Lipid Nanoparticles Rini Dwiastuti; Dina Christin Ayuning Putri; Maywan Hariono; Florentinus Dika Octa Riswanto
Indonesian Journal of Chemistry Vol 21, No 2 (2021)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.58537

Abstract

Resorcinol and 4-n-butyl resorcinol have been used to improve skin health. However, these two compounds were unstable due to the oxidation process. Lipid nanoparticle formulation strategies were reported as the solution to overcome the stability problem for both resorcinol and 4-n-butyl resorcinol. Nevertheless, it is important to determine the content of resorcinol and 4-n-butyl resorcinol in lipid nanoparticle formulation. Aiming to develop the analytical method for resorcinol and 4-n-butyl resorcinol determination, a response surface methodology (RSM) was applied in the HPLC optimization stage. An optimized HPLC condition was obtained by generating a Box-Behnken design followed by multiple response analysis. It was obtained that optimized HPLC conditions due to the predictive multiple response optimization were methanol percentage of 50.0%, acetonitrile percentage of 18.1%, and flow rate of 0.6 mL min–1. This optimized condition was successfully applied and met the requirements of the system suitability test. Quantitative estimation was performed and resulted that the resorcinol and 4-n-butyl resorcinol content in lipid nanoparticles were 70.37 ± 0.47 and 95.07 ± 0.80 µg mL–1, respectively.
PERBEDAAN PENGARUH LAMA PENYIMPANAN LARUTAN SUSU BUBUK FULL CREAM DAN LARUTAN SUSU KENTAL MANIS TERHADAP KADAR GLUKOSA Risha Fillah Fithria; Agus Suprijono; Maywan Hariono
Jurnal Ilmu Farmasi dan Farmasi Klinik Jurnal Ilmu Farmasi & Farmasi Klinik Vol.9 No.2 Desember 2012
Publisher : Universitas Wahid Hasyim Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (67.167 KB) | DOI: 10.31942/jiffk.v9i2.863

Abstract

ABSTRACTMilk and the products which have expired usually be thrown by people immediately.However, those are still having lactose content even do not like as much as a fresh milk. Lactose content of milk and the expired products can be extracted and then hydrolized to yield glucose and galactose. The glucose content can be determined, so it will give information about ehancing value of expired milk that the glucose content can be developed furthermore to larger scale (industrial scale). This research was aimed to know influence of storage duration toward glucose content of fresh milk, full cream milk powder solution and sweet concentrate milk solution, and comparison of glucose content for each product. Research object was glucose content of fresh milk, full cream milk powder solution and sweet concentrate milk solution which was store for 0, 1, 2, 3, 4 and 5 days with gravimetric methode and determined by Friedman test; comparison of glucose content for each product determined by Anova because its distribution are normal and its variation are homogen, or by Kruskal-Wallis because its distribution are unnormal and its variation are unhomogen using SPSS version 15.0 with level of statistic confidence 99%. The result showed that the storage duration was influenced toward glucose content of fresh milk, full cream milk powder solution and sweet concentrate milk solution significantly and there are significance difference of glucose content for each products with the manipulation on storage duration.Key words : storage duration, glucose, fresh milk, full cream milk powder solution and sweet concentrate milk solution