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All Journal Majalah Obat Tradisional INDONESIAN JOURNAL OF PHARMACY
Sudarmanto, B.S. Ari
Department Of Pharmaceutical Chemistry, Faculty Of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia.
Health Professions Medicine & Pharmacology Public Health

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SKRINING IN SILICO SENYAWA AKTIF BENGKOANG (Pachyrrhizus erosus) SEBAGAI ANTITIROSINASE PADA Aspergillus oryzae (STUDI KOMPUTASIONAL DENGAN HOMOLOGY MODELING DAN MOLECULAR DOCKING) Lukitaningsih, Endang; Wisnusaputra, Aditya; Sudarmanto, B. S. Ari
Majalah Obat Tradisional Vol 20, No 1 (2015)
Publisher : Faculty of Pharmacy, Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1087.937 KB) | DOI: 10.14499/mot-TradMedJ20iss1pp%p

Abstract

Bengkoang has been widely used in the cosmetics industry as a whitening agent. Based on research by Lukitaningsih (2009), bengkoang contains 6 active compounds that  acts as a inhibitors of the Aspergillus oryzae (TyrAo) tyrosinase enzyme. However, the interaction between the active compounds in bengkoang and the enzyme tyrosinase has not been known yet. Interaction between bengkoangs active compounds and TyrAo enzyme can be identified by computational studies (in silico). The interaction is conducted using homology modeling and molecular docking. Homology modeling performed to design a three-dimensional (3D) model of Aspergillus oryzae tyrosinase enzyme (TyrAo) using a template form of known 3D structure of TyrAb enzyme (PDBID: 2Y9X). TyrAo model used as target macromolecules in molecular docking method. Molecular docking method is a method to describe ligand (active compounds) position on the active receptor (TyrAo model). Based on the docking results, it is known that residues interacting on the active site of tyrosinase enzyme were Thr275 and His294 residues. The Thr275 made a hydrogen bonding, while the His294 residue made a hydrophobic interaction on the aromatic ring. Experiments in silico and in vitro have been done; the results exhibited a good correlation of them with R2 value of -0.8366. This correlation indicates that the activity of the active compounds in Bengkoang was similar with the results of them in silico and in vitro studies.
Bioaccumulation of polycyclic aromatic hydrocarbons in Panaceus merquensis and Calappa flammea in south sea water Jogjakarta Lukitaningsih, Endang; Sudarmanto, B.S. Ari; Primadesa, Lina
Indonesian Journal of Pharmacy Vol 15 No 3, 2004
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (282.515 KB) | DOI: 10.14499/indonesianjpharm0iss0pp110-117

Abstract

Polycyclic aromatic hydrocarbons (PAHs) are a class of organic chemicals, composed of fused benzene rings, occurred in the environment due to incomplete combustion of fossil fuels. Health concerns are focused on the metabolite transformation of PAHs, which is carcinogenic, mutagenic and terratogenic. Due to their hydrophobicity in aquatic environment, PAHs are accumulated to the more lipophilic ecocompartments such as biolipid tissues and sediments, so PAHs can be distributed through food chain system. In this research, five kinds of PAHs (i.e. pyrene, benz(a)anthracene, benz(k)fluoranthene, benz(a)pyrene and perylene) in shrimps (Panaceus merquensis) and crabs (Calappa flammea) collected from the south sea beach water system at Jogjakarta were investigated. PAHs analysis were worked out by gas chromatography with flame ionization detector. It can be shown from this research that PAHs accumulate into each biota.The results showed that bioacumulation factor value of total PAHs in shrimp and crab are 2388.33-23486.54 and 13870.92-96078 respectively. The logarithmic value of bioacumulation factor of total PAHs in shrimp and crab are 3.378-4.371 and 4.142-4.983 respectively. According to the World Health Organization (WHO) recommendation, the level of PAHs concentration in water sample is safe.Key words : polycyclic aromatic hydrocarbons, bioacumulation, shrimp (Panaceus merquensis) and crab (Calappa flammea)
REDUCTION ABILITY OF CURCUMIN AND DERIVATIVES ON FERRI : A MOLECULAR DYNAMIC STUDY Ari Sudarmanto, Bambang Sulistyo; Margono, Supardjan Amir
INDONESIAN JOURNAL OF PHARMACY Vol 13 No 2, 2002
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (144.157 KB) | DOI: 10.14499/indonesianjpharm0iss0pp77-85

Abstract

Molecular dynamics (MD) simulation has been applied to curcumin, 4-methyl curcumin and 4-isopropil curcumin. They have reducting activities on Ferri to Ferro. A computation method used is AM1 (Austin Model 1) semiempiric method. Studying of computation is arranged to theoretical studying of structure and reactivity relationship on these molecules without solvent interaction (in vacuo). The time of simulation is taken from 0 – 10 ps (pico secon) with interval 0,0005 ps on 300oK. The result of experiment that has been proposed from the MD simulation is the structure of conformation trajectory of each molecules. By considering total energy and potential energy changes to time of simulation, along with the change of bonding length, bonding angle, and the atomic charges of -diketon active site to time of simulation. Reactivity of these molecules are analyzed from the geometric shape of the active site indicated that 4-isopropyl curcumin was the most reactive than the other to produce complex with Ferri, while 4-methyl curcumin within the complex was easiest in the reduction of Ferri to Ferro.Key words : molecular dynamic, curcumin, reduction
MOLECULAR MODELING OF VITEOSIN-A, A TRACHEOSPASMOLYTIC COMPOUND ISOLATED FROM N-HEXANE EXTRACT OF THE LEAVES OF Vitex Trifolia L. Alam, Gemini; Sudarmanto, B.S. Ari; Astuti, Puji; Wahyuono, Subagus
Indonesian Journal of Pharmacy Vol 13 No 4, 2002
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (179.572 KB) | DOI: 10.14499/indonesianjpharm0iss0pp180-184

Abstract

Viteosin-A, a tracheospasmolytic compound, was successfully isolated from n-hexane extract of the leaves of Vitex trifolia L. With the concentration of 0.05 and 0.15 mg/ml viteosin-A inhibited a guinea pig tracheal contraction due to histamine (10-7 – 10-3 M) in vitro by 27.1 and 47.9 %, respectively. Confirmation of C-5 and C-6 configuration is necessary to determine the active reaction site of viteosin-A and its receptor for future development. This research was focused on a molecular modeling of viteosin-A using computational method with HyperChem Pro 4.0 for Windows as software. Based on spectroscopic data and molecular modeling, viteosin-A has S configuration at C-5 and C-6, and therefore was confirmed as (5S,10S)-6S-acetoxy-8R-methyl-9-hidroxy-labda-13Z-en-16,15-olide.Keywords: viteosin-A, molecular modeling
Co-Authors Aditya Wisnusaputra, Aditya Alam, Gemini Astuti, Puji Endang Lukitaningsih Lina Primadesa, Lina Supardjan Amir Margono, Supardjan Amir Wahyuono, Subagus