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Article ; Online: Studi Teoritis Senyawa Turunan Kalkon Hidroksi Sebagai Sensor Kimia Berbagai Anion

Fitra Perdana / Karna Wijaya / Ria Armunanto

Jurnal Kimia Riset, Vol 3, Iss 2, Pp 95-

2019 Volume 101

Abstract: Abstrak Studi secara teoritis telah dilakukan untuk mempelajari interaksi senyawa turunan kalkon hidroksi (CH) sebagai sensor kimia dengan anion F-, Cl-, Br-, CN-, CH3COO-, dan NO3-. Penelitian ini bertujuan untuk memodelkan struktur molekul senyawa ... ...

Abstract	Abstrak Studi secara teoritis telah dilakukan untuk mempelajari interaksi senyawa turunan kalkon hidroksi (CH) sebagai sensor kimia dengan anion F-, Cl-, Br-, CN-, CH3COO-, dan NO3-. Penelitian ini bertujuan untuk memodelkan struktur molekul senyawa turunan kalkon hidroksi (CH) dan sifat sensornya serta model interaksinya dengan anion dengan metode DFT. Hasil optimasi geometri menunjukkan terjadinya pemanjangan ikatan O-H sebesar 0,63-0,85 Å dengan adanya anion F-, CN-, and CH3COO-. Hal ini mengindikasikan terjadinya deprotonasi sensor kalkon hidroksi (CH) oleh anion. Sedangkan interaksi sensor kalkon hidroksi (CH) dengan anion Cl-, Br-, dan NO3- hanya berupa ikatan hidrogen dengan pemanjangan ikatan O-H sebesar 0,08-0,46 Å. Sensor kalkon hidroksi (CH) yang mengalami deprotonasi memiliki energi interaksi yang lebih besar yaitu -209,37 – -424,06 kJ/mol dibandingkan sensor yang hanya membentuk ikatan hidrogen yaitu -98,60 – -125,59 kJ/mol. Sensor yang mengalami deprotonasi mengakibatkan turunnya selisih energi HOMO-LUMO dari -3,94 – -4,06 eV menjadi -2,62 – -2,75 eV. Kata kunci: sensor kimia, kalkon hidroksi, anion, DFT Abstract Theoretical study had been carried out to investigate interaction between hydroxy chalcone derivatives (CH) as chemosensors with F-, Cl-, Br-, CN-, CH3COO-, and NO3- anions. This study was aimed to design molecular structures of chemosensor hydroxy chalcone (CH) properties for the anions and their interaction models with DFT method. The result of geometry optimization showed 0,63-0,85 Å O-H bond elongation of the hydroxy chalcone was occured by F-, CN-, and CH3COO-. It was indicated deprotonation of sensor hydroxy chalcone (CH) by anions. Where as the interaction of the hydroxy chalcone (CH) with Cl-, Br-, and NO3- just formed an hydrogen bond with 0,08-0,46 Å O-H bond elongation. Deprotonized sensor hydroxy chalcone (CH) had more energy change of interaction -209,37– -424,06 kJ/mol than sensor which just formed the hydrogen bond -98,60 – -125,59 kJ/mol. Deprotonized sensor caused ...
Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2019-03-01T00:00:00Z
Publisher	Universitas Airlangga
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Desain Senyawa Turunan Karbamat Sebagai Insektisida Baru Menggunakan Metoda In Silico

Agus Dwi Ananto / Mudasir Mudasir / Ria Armunanto

Elkawnie: Journal of Islamic Science and Technology, Vol 3, Iss

2018 Volume 1

Abstract: Linear equation of QSAR model of insecticidal activity of carbamate derivatives based on atomic charge and hydrofobic, electronic and steric descriptors has been investigated. The descriptors were calculated by semiempirical PM3 method and biological ... ...

Abstract	Linear equation of QSAR model of insecticidal activity of carbamate derivatives based on atomic charge and hydrofobic, electronic and steric descriptors has been investigated. The descriptors were calculated by semiempirical PM3 method and biological activities of the compound were taken from experiment. The relationship between descriptors and their biological activities was analyzed with multilinear regression analysis.The best linier equation resulted from that analysis is : Log 1/LD 50 = 12,651 + (2,467 qC2) + (2,832 qC4) - (14,089 qC6) - (0,24 qO7) + (0,293 μ) - (0,08 SA (grid)) +(0,041 V)+ (0,141 EH) - (0,303 log P) n = 39 r = 0,839 adjusted r2 = 0,612 SE = 0,355; Fhit/Ftable = 3,443 PRESS=5,188 Based on that model, a new carbamate derivative has been designed which show better predicted activity (log 1/LD50 = 9,79) while the old one (log 1/LD50 = 8,81). This new carbamate insecticide derivative can be synthesized laboratoriccally for the next prove. Key Word:QSAR, Insecticides carbamate, PM3.
Keywords	Technology ; T ; Science ; Q
Subject code	540
Language	Arabic
Publishing date	2018-02-01T00:00:00Z
Publisher	Center for Research and Publication UIN Ar-Raniry
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: QMCF-MD Simulation and NBO Analysis of K(I) Ion in Liquid Ammonia

Yuniawan Hidayat / Ria Armunanto / Harno Dwi Pranowo

Indonesian Journal of Chemistry, Vol 18, Iss 2, Pp 203-

2018 Volume 210

Abstract: Ab initio of Quantum Mechanics Charge Field Molecular Dynamic (QMCF-MD) of K(I) ion in liquid ammonia has been studied. A Hartree-Fock level of theory was coupled with LANL2DZ ECP basis set for K(I) ion and DZP (Dunning) for ammonia. Two regions as first ...

Abstract	Ab initio of Quantum Mechanics Charge Field Molecular Dynamic (QMCF-MD) of K(I) ion in liquid ammonia has been studied. A Hartree-Fock level of theory was coupled with LANL2DZ ECP basis set for K(I) ion and DZP (Dunning) for ammonia. Two regions as first and second solvation shell were observed. In the first solvation shell at distance 3.7 (Å), K(I) ion was coordinated by four to eight ammonia molecules dominated by K(NH3)6+ species. Second shell of solvation was ranging between 3.7 Å to 7.3 Å. Within simulation time of 20 ps, the frequent exchange processes of ligands indicating for a very labile solvation structure. Four mechanism types of ligand exchange between first and second solvation shell were observed. Mean residence time of ligand is less than 2 ps confirming weak in ion-ligand interaction. Evaluation of K(NH3)6+ using natural bond orbital analysis shows that the Wiberg bond Index is less than 0.05 indicating weak electrostatic interaction of K-N.
Keywords	potassium ; ammonia ; simulation ; ligand exchange ; QMCF ; NBO ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2018-05-01T00:00:00Z
Publisher	Department of Chemistry, Universitas Gadjah Mada
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Investigation of the Structural and Dynamical Properties of Cu + in Liquid Ammonia

Wahyu Dita Saputri / Karna Wijaya / Ria Armunanto

Indonesian Journal of Chemistry, Vol 17, Iss 3, Pp 531-

A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

2017 Volume 537

Abstract: A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out to describe the structural and dynamical properties of Cu+ ion in liquid ammonia. The first and second shells were treated by ab initio quantum mechanics at ... ...

Abstract	A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out to describe the structural and dynamical properties of Cu+ ion in liquid ammonia. The first and second shells were treated by ab initio quantum mechanics at the Hartree−Fock (HF) level with the DZP-Dunning basis set for ammonia and LANL2DZ ECP basis set for Cu. The system was equilibrated for 4 ps, then the trajectory data was collected every fifth step for 20 ps at 235.15 K. The structural analysis showed that in the first solvation shell, Cu+ is solvated by 4 ammonia molecules forming a stable structure of tetrahedral with Cu-N bond length of 2.15 Å, whereas in the second solvation shell there are 29 ammonia molecules that have an average distance of 4.79 Å to Cu+ ion. Mean residence time of 3.06 ps was observed for the ammonia ligand in the second solvation shell indicating for a highly unstable structure of the solvation shell. The obtained structure of the first solvation shell from this simulation is in excellent agreement with experimental data.
Keywords	structural ; dynamical ; Cu+ ion ; liquid ammonia ; QMCF ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2017-11-01T00:00:00Z
Publisher	Department of Chemistry, Universitas Gadjah Mada
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: DESIGN OF LOW CYTOTOXICITY DIARYLANILINE DERIVATIVES BASED ON QSAR RESULTS

Ihsanul Arief / Ria Armunanto / Bambang Setiaji / Muhammad Fachrie

Molekul, Vol 11, Iss 2, Pp 158-

AN APPLICATION OF ARTIFICIAL NEURAL NETWORK MODELLING

2016 Volume 167

Abstract: Study on cytotoxicity of diarylaniline derivatives by using quantitative structure-activity relationship (QSAR) has been done. The structures and cytotoxicities of diarylaniline derivatives were obtained from the literature. Calculation of molecular and ... ...

Abstract	Study on cytotoxicity of diarylaniline derivatives by using quantitative structure-activity relationship (QSAR) has been done. The structures and cytotoxicities of diarylaniline derivatives were obtained from the literature. Calculation of molecular and electronic parameters was conducted using Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. Artificial neural networks (ANN) analysis used to produce the best equation with configuration of input data-hidden node-output data = 5-8-1, value of r2 = 0.913; PRESS = 0.069. The best equation used to design and predict new diarylaniline derivatives. The result shows that compound N1-(4′-Cyanophenyl)-5-(4″-cyanovinyl-2″,6″-dimethyl-phenoxy)-4-dimethylether benzene-1,2-diamine) is the best-proposed compound with cytotoxicity value (CC50) of 93.037 μM.
Keywords	Chemistry ; QD1-999
Subject code	541
Language	Indonesian
Publishing date	2016-11-01T00:00:00Z
Publisher	Jenderal Soedirman University
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: The Effect of Heating Process Using Electric and Gas Ovens on Chemical and Physical Properties of Cooked Smoked-Meat

Yusnaini / Edi Suryanto / Ria Armunanto / Soeparno

Procedia Food Science. 2015, v. 3

2015

Abstract: Study of potential of kenari (Canarium indicum L.) shell as a raw material in liquid smoke production for meat flavor developer has been done. To achieve this study, heating method using electric and gas ovens on the properties of the cooked smoke-meat ... ...

Abstract	Study of potential of kenari (Canarium indicum L.) shell as a raw material in liquid smoke production for meat flavor developer has been done. To achieve this study, heating method using electric and gas ovens on the properties of the cooked smoke-meat have been carried out. The characterization of chemical properties (water content, protein content, fat content, TBA and the number of peroxide, physical properties (cooking loss, WHC, tenderness, color) cooked smoke-meat were analyzed using the Independent-Sample T Test. The results showed that protein and water contents as well as physical properties of electric oven- and gas oven-heated-cooked smoked meats were relatively the same. Fat content of electric oven-heated-cooked smoked meat was higher than that of oven gas-heated-cooked smoked meat. The TBA and peroxide values of electric oven-heated-cooked smoked meat were lower that gas oven-heated-cooked smoked meat.
Keywords	Canarium indicum ; color ; cooking quality ; flavor ; lipid content ; liquid smoke ; meat ; ovens ; peroxide value ; physicochemical properties ; protein content ; raw materials ; smoked meats ; t-test ; water content
Language	English
Size	p. 19-26.
Publishing place	Elsevier Ltd
Document type	Article
ISSN	2211-601X
DOI	10.1016/j.profoo.2015.01.002
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches

Andrian Saputra / Karna Wijaya / Ria Armunanto / Lisa Tania / Iqmal Tahir

Indonesian Journal of Chemistry, Vol 17, Iss 3, Pp 516-

2017 Volume 522

Abstract: Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best ... ...

Abstract	Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N’-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.
Keywords	R(+)-cathinone ; molecular imprinted polymer ; functional monomer ; molecular dynamics ; DFT calculation ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2017-11-01T00:00:00Z
Publisher	Department of Chemistry, Universitas Gadjah Mada
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Aktivitas Antioksidan Kulit Biji Kakao dari Hasil Penyangraian Biji Kakao Kering pada Derajat Ringan, Sedang dan Berat

Ratri Retno Utami / Supriyanto Supriyanto / Sri Rahardjo / Ria Armunanto

Agritech, Vol 37, Iss 1, Pp 89-

2017 Volume 95

Abstract: Cocoa bean shell is waste from chocolate industry that containing polyphenol 5.78 % and can be used as natural antioxidant source. The most important step in cocoa processing is roasting. Roasting is needed for developing the chocolate flavor. Chocolate ... ...

Abstract	Cocoa bean shell is waste from chocolate industry that containing polyphenol 5.78 % and can be used as natural antioxidant source. The most important step in cocoa processing is roasting. Roasting is needed for developing the chocolate flavor. Chocolate industries do their roasting with low, medium and high degree, depend on product’s necessity. The objective of this research is to determine the effect of roasting degree toward cocoa bean shell antioxidant activity. Cocoa bean roasted at low degree (110 ºC for 60 minutes), medium (140 ºC for 40 minutes) and high (190ºC for 15 minutes). Cocoa bean shell polyphenol was extracted with acetone 70 %. Yield, total phenolic, DPPH free radical scavenging activity as IC50 and inhibition of linoleic acid oxidation was analyzed from crude polyphenol extract. The result shows that the increasing of roasting temperature leads to low yield. Cocoa bean shell polyphenol extract with high roasting degree has the lowest yield (8.07 % b/b). While cocoa bean shell polyphenol extract using medium roasting degree has the highest total phenolic and DPPH free radical scavenging activity of 21.23 ± 0.39 mg GAE/g dry extract and IC50 74.31 ± 0.72 μg/mL, respectively. Cocoa bean shell polyphenol extract is able to inhibit the linoleic acid oxidation. Roasting enhance the inhibition of linoleic acid oxidation compared to extract without roasting about 6%. For the future study, it is needed to identify the cocoa bean shell antioxidant compound during roasting. ABSTRAK Kulit biji kakao merupakan limbah dari industri pengolahan cokelat yang mengandung polifenol sebesar 5,78 %, sehingga berpotensi untuk dimanfaatkan sebagai sumber senyawa antioksidan alami. Tahapan penting dalam pengolahan biji kakao kering adalah penyangraian yang berguna untuk pengembangan citarasa khas cokelat. Industri pengolahan cokelat melakukan penyangraian dengan derajat ringan, sedang dan berat, berdasarkan produk yang dikehendaki. Penelitian ini bertujuan untuk mengetahui pengaruh derajat penyangraian terhadap ...
Keywords	Antioxidant activity ; cocoa bean shell ; polyphenol ; roasting degree ; Agriculture (General) ; S1-972 ; Technology (General) ; T1-995
Language	English
Publishing date	2017-03-01T00:00:00Z
Publisher	Universitas Gadjah Mada
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Structure and Dynamics of Zr 4+ in Aqueous Solution

Suwardi Suwardi / Harno Dwi Pranowo / Ria Armunanto

Indonesian Journal of Chemistry, Vol 15, Iss 2, Pp 155-

An Ab Initio QM/MM Molecular Dynamics Study

2015 Volume 162

Abstract: A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution ... ...

Abstract	A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.
Keywords	hydration ; ions in solution ; molecular dynamics ; QM/MM ; Zr4+ ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2015-07-01T00:00:00Z
Publisher	Department of Chemistry, Universitas Gadjah Mada
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Comparison of Sonication with Maceration on Antioxidant Potency of Anthocyanin and Karotenoid of Tamarillo (Solanum betaceaum Cav.)

Gusti Ayu Kadek Diah Puspawati / Yustinus Marsono / Supriyadi Supriyadi / Ria Armunanto

Agritech. 2019 Mar., v. 38, no. 3

2019

Abstract: Tamarillo is an underutilized fruit in Indonesia, despite the fact that it contains two pigments (anthocyanin and carotenoid) with different properties (polar and non polar). Besides, there is a scarce information about extraction of anthocyanin and ... ...

Abstract	Tamarillo is an underutilized fruit in Indonesia, despite the fact that it contains two pigments (anthocyanin and carotenoid) with different properties (polar and non polar). Besides, there is a scarce information about extraction of anthocyanin and carotenoid of Tamarillo using sonication extraction. This study was aimed to investigate the comparison of extraction methods of sonication with maceration on antioxidant potency of anthocyanin and carotenoid of Tamarillo. Two pigmen types (anthocyanin and carotenoid) were extracted using two different methods (sonication and maceration). The parameters of analysis were yield, antioxidant activity (DPPH) with IC50, Ferric Reducing Antioxidant Power (FRAP), anthocyanin total, carotenoid total, phenolic total and scanning electron microscope of cover cell of material. The antioxidant potencies for both anthocyanin and carotenoid by sonication method were higher than those of obtained by maceration method. The results showed that both sonication and maceration were suitable for extraction of anthocyanin and carotenoid from Tamarillo.
Keywords	Solanum ; anthocyanins ; antioxidant activity ; antioxidants ; carotenoids ; fruits ; inhibitory concentration 50 ; maceration ; sonication ; Indonesia
Language	English
Dates of publication	2019-03
Size	p. 304-312.
Publishing place	Universitas Gadjah Mada
Document type	Article
ZDB-ID	2974874-4
ISSN	2527-3825 ; 0216-0455
ISSN (online)	2527-3825
ISSN	0216-0455
DOI	10.22146/agritech.28959
Database	NAL-Catalogue (AGRICOLA)

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