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The dyes of the textile dyeing industry wastewater are harmful to humans and the environment. They should be treated before discharging into the environment. The adsorption using the spherical activated carbon can be effective to reduce the dyes. The spherical activated carbon of 3-7 µm in diameter was successfully prepared from the waste bagasse liquid using the hydrothermal method. The activation of this carbon was carried out using the KOH solution. The optimum pH and contact time were achieved in 2 and 200 min, respectively. Adsorption kinetic for RhB on activated spherical carbon follows the second-order kinetics and its adsorption mechanism follows the Langmuir isotherm. The maximum adsorption capacity of spherical activated carbon to Rhodamine B was achieved in 64.52 mg/g.

Computational chemistry methods are those used to help researchers design chemical compounds optimally, so that experiments and mistakes do not need to be done in the laboratory. This is a very important step because it can save costs, chemicals, and also the time spent. The method used in this study is semi-empirical, while the parameters used in this study are the infrared (IR) spectrum and the core magnetic resonance (NMR) spectrum which will be matched with the results of the study. The compound to be investigated is 1,3,4-Thiadiazole is a heterocyclic compound which is very useful in the field of medicines which contain anti-inflammatory, anticancer, glaucoma drugs etc. The results showed the most appropriate calculation method is PM3 based on infrared variation values of 1697.44 and the PRESS value of nuclear magnetic resonance variation of 21.170.

The chiral separation of econazole, an antifungal drug with one chiral center has been successfully carried out using the high-performance liquid chromatography (HPLC) method. Enantioresolution of econazole (Rs = 2.29) was achieved using cyclodextrin-based chiral column (Astec Cyclobond, 25 cm × 4.6 mm × 5 μm), mobile phase composition of acetonitrile : water (0.2% HCOOH) (20:80, v/v), and UV detection of 220 nm.The optimized HPLC method has been applied for the quantitative determination of econazole in the pharmaceutical (liquid) sample withpercentage recovery of 100.75 % (RSD = 0,95%; n = 3). The effect of several HPLC parameters on the chiral separation of econazole was also evaluated and the method was successfully validated in terms of linearity, accuracy, precision, and selectivity. The present HPLC method was simple, short analysis time, and high resolution.

This research determines the mathematical equation which calculate the Concentration Micelle Critic theoretical anionic surfactant. The research was conducted the depiction of each surfactant anionic three-dimensional compound models, followed by optimizing the model structure anionic surfactant by using AM1 calculation method. Furthermore the calculation of descriptors (QSPR method), then it was analyzed statistically using Multiple Linear Regression (MLR). The results of statistical calculations showed that to calculate the theoretical CMC anionic surfactant can use the QSPR equation: log CMC = 4.157+0.118qC1+7.698qC2+0.425α–0.010µ-0.129RD–0.138 log P+0.021BM–0.034Avdw, n = 100 ; r = 0.927 ; r2 = 0.860 ; SE = 0.352 ; F= 30.888 ; PRESS = 23.506

Sulphate anionic surfactant is a type of surfactant that is widely used as a cleaning agent. The discovery and development of anionic sulphate surfactant molecule is necessary because it has a huge impact, both in science and economics. Molecular modelling to produce new anionic sulphate surfactant molecules has been carried out. The mathematical equation of the Quantitative Structure-Property Relationship (QSPR) based on Ab Initio has been obtained. Molecules that were candidates for structural modelling and modification were those that have the smallest critical micelle concentration (CMC). The smallest experimental data was C16H33SO4Na with a CMC value = 0.000579 M. The result of this study was CnH3sSO4Na molecules with a theoretical CMC value of 0.000515 M.

Methicillin-Resistant Staphylococcus aureus (MRSA) is the leading cause of nosocomial infections in hospitals. Treatment of MRSA infection using ceftaroline has been reported to be resistant due to mutations in the Penicillin Binding Protein (PBP)2a. In silico’s approach through virtual screening can analyze the bioactive compounds that can bind effectively to mutant PBP2a. The potential source of bioactive compounds with anti-MRSA activities is Streptomyces, which is the main antibiotic-producing bacteria. Thus, the study aimed to analyze the interactions of PBP2a/mutant PBP2a against ceftaroline and the interactions between mutant PBP2a against bioactive compounds from Streptomyces. The protein receptors were PBP2a (PDB 3ZG0) and mutant PBP2a (PDB 4CPK). The ligands used were ceftaroline (CID 9852981) as control and nine bioactive compounds produced by Streptomyces. Protein preparation and visualization used Discovery Studio, ligand preparation used Marvin, and molecular docking used Autodock4. The alignment results showed that mutant PBP2a has a more extended amino acid sequence (643 amino acids) than PBP2a (641 amino acids). The mutations that occurred in mutant PBP2a caused conformation changes in the active site of mutant PBP2a so that the interaction between ceftaroline and mutant PBP2a decreased. The virtual screening results indicated that 1-acetyl-β-carboline was the most potent compound as anti-MRSA with the lowest binding energy (-7.12 Kcal/mol) compared to ceftaroline (-6.32 Kcal/mol). The amino acids involved in the binding of 1-acetyl-β-carboline with PBP2a mutant were Ser403, Ser461, Asn464, Thr600; Ser462, Tyr446, and Ala642. This result suggests that 1-acetyl-β-carboline has better interaction with mutant PBP2a, hence might serve as a potential anti-MRSA compound.

Quantitative Relationship Structure and Activity Relationship (QSAR) studies conducted on the anti-inflammatory activity of a series of 1,3,4-thiadiazole derivatives which aim to obtain an equation to predict the value of the anti-inflammatory activity of. As research material was experimental biological activity data of 28 1,3,4-thiadiazole derivatives which were divided into 25 fitting compounds and 3 test compounds. QSAR analysis was carried out based on multiple linear regression calculations of fitting compounds by plotting log BA as the dependent variable and the independent variable was the net charge of carbon and nitrogen atoms bound to the dressing group, dipole moment (µ), HOMO-LUMO, Log P, molecular weight, polarizability, hydration energy, and van der waals volume. The value of descriptors was obtained from calculations using the PM3 semi-empirical quantum mechanical method. The result of QSAR equation was: Log BA = 68.112 − 8.482 (qC1) + 14.764 (qC15) + 1.071 (Log P) − 0.018 (MW) − 0.484 (µ) − 4.427E-5 (Polarizability) − 0.561 (E. Hydration) + 7.843 (HOMO) − 1.489 (LUMO) n = 28, r = 0.861, SE = 0.170098, Fcalculate / Ftable = 2.02116, PRESS = 1.9665

The Bi2O3/Ag3PO4 composites consisting of the monoclinic α-Bi2O3 and body-centered cubic Ag3PO4 were successfully synthesized by grinding Ag3PO4 and Bi2O3 mixtures in ethanol using an agate mortar, followed by calcination at 500°C for 5 hours, where the Ag3PO4 was synthesized by co-precipitation method using AgNO3 and NaH2PO4.2H2O as starting materials. The Bi2O3 content in the composite materials changed from 5 to 25 mol.%. The composites were characterized using XRD, DRS and BET specific surface area. The photocatalytic activities were evaluated using Rhodamin B degradation under visible light irradiation of blue LED (λ = 445 nm). The highest photocatalytic activities could be obtained at 5 mol.% Bi2O3 in Bi2O3/Ag3PO4 composite. The enhanced photocatalytic activity could be attributed to the effective separation of hole (h+) and electron (e-) pairs in the Bi2O3/Ag3PO4 composite.

The heterostructures of BiPO4/Ag3PO4 were synthesized using a hydrothermal method with starting materials of Bi5O(OH)9(NO3)4, AgNO3 and Na2HPO4.12H2O at pH 1 under heating of 180°C for 12 h. The products were characterized using XRD, DRS and BET specific surface area. The photocatalytic activities were determined through the phenol decomposition under UV light (λ=390 nm) and blue light (λ=445 nm) irradiation. The heterostructures of BiPO4/Ag3PO4 with the body-centered cubic structure of Ag3PO4 and monoclinic of BiPO4 were successfully synthesized. The photocatalytic activity of BiPO4 under UV light irradiation could be enhanced by designing of BiPO4/Ag3PO4 heterostructure with the molar ratio of 0.75/0.25.

Silver orthophosphate semiconductor was synthesized by the ion-exchange method using AgNO3 and Na2HPO4.12H2O as starting materials. The molar ratio of AgNO3 and Na2HPO4.12H2O was designed as 3:1. The product was characterized using XRD, SEM and DRS. The photocatalytic activity was determined using phenol oxidation under LED lamps with various wavelengths of visible lights such as 627nm (red), 530 nm (green) and 445 nm (blue). The body-centered cubic structure of silver orthophosphate with 1-10 μm in diameter was successfully synthesized. The band gap energy of the material could be found as 2.42 eV. The excellent photocatalytic activities of silver orthophosphate for phenol oxidation could be obtained under blue light (λ= 445nm) irradiation. The photocatalytic ability of Ag3PO4 under blue light irradiation was not lost even after heat treatment at 700°C.

Development of anionic surfactant compound is very important because the anionic surfactant class is widely used in people's lives. For instance, anionic surfactants are used as food additives and detergents. T he novel compound of sulfonate -based surfactant or proposed compound ha s predicted the C ritic al M icelle C oncentration (CMC) value of experiment . Quantitative Stru cture-Property Relationship (QSPR) analysis based on semiempiri cal ZINDO/1 calculation was conducted to obtain QSPR equation. Theoretical p redictors or independent variable which have an influence on the value of CMC are used to construct QSPR equation . The theoretical predictors are classified into predictor of electronic properties, solubility and steric. A total of 108 experimental CMC belongs to sulfonate -based surfactant are calculated their theoretical predictor s and analyzed by multiple linear regression. The QSPR equation which is obtained from this study contains the important theoretical predictors . They are solubility properties, molecular weight, molecular size and net charge of carbon atom in the polar part of sulfonate-based surfactant . This QSPR equation c ould be used to predict the CMC value of the novel sulfonate-based surfactant .

Kalanon adalah senyawa antikanker yang diisolasi dari Calophyllum biflorum Hends dan Ws. Aktivitas kalanon terhadap sel leukemia L1210 masih rendah yakni dengan niali IC50 = 59,4 ug/mL. Suatu senyawa dikatakan aktif sebagai antikanker jjika memiliki nilai IC 50 di bawah 10 ug/mL. Penelitian ini ditujukan untuk mensintesis senyawa turunan kalanon dan diharapkan diperoleh senyawa baru yang mempunyai aktivitas lebih tinggi dibandingkan senyawa asal kalanon. Senyawa turunan kalanon diperoleh melalui reaksi antara kalanon dengan 2,4,6-trinitrofenilhidrazin. Reaksi dilakukan pada suhu 78 o C selama delapan jam. Analisis pendahuluan senyawa hasil sintesis dilakukan dengan metode kromatografi lapis tipis (KLT) menggunakan eluen n-heksana dan etil asetat (2:1, v/v). Pemurnian senyawa hasil sintesis menggunakan teknik rekristalisasi dengan pelarut n-heksana dan diklorometan (3:1, v/v). Senyawa hasil sintesis diperoleh dengan Rf = 0,6609 dan rendemen 5,125 % ( b/b) serta berupa kristal berwarna coklat. Identifikasi senyawa hasil sintesis dilakukan dengan spektrometer massa dan spektrofotometer IR. Hasil identifikasi menunjukkan bahwa senyawa hasil sintesis yang diharapkan telah terbentuk. Data spektrometer massa diperoleh ion molekul M + = 647 dengan lepasnya molekul H 2 . Fragmen-fragmen yang terbentuk adalah pada m/e = 504, m/e = 479, m/e = 451, m/e = 429, m/e = 405, m/e = 377, m/e = 341, m/e = 316, m/e = 281, m/e = 253, m/e = 233, m/e = 207, m/e = 177, m/e = 156, m/e = 135, m/e = 96, m/e = 73, dan m/e = 41. Hasil spektrofotometer IR menunjukkan pita serapan pada 1654.8 cm -1 yang merupakan daerah regang ikatan rangkap C=N, pita serapan pada 3000 cm -1 – 3400 cm -1 adalah pita getaran OH fenol dan pita pada 1380 cm -1 menunjukkan rentangan simetri gugus nitro (NO 2 ). Hasil uji sitotoksik terhadap sel leukemia L1210 menghasilkan nilai IC 50 sebesr 47.69 μg/ml.

Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.

Calanone is a natural compound which could be isolated from tree bark of Calophyllum biflorum Hend and WS ( 0,37 % w/w, crude extract) which have been potency as antileucemia drug (IC 50 = 59,4 ug/mL). Based on the research, the compound can be used as an anti leukemia drug if it value of IC 50 < 10 ug/mL. So the aim of this research are in order to get higher calanone activity by modified of double bond carbon-carbon and to obtained several compounds as well which has a higher activity than calanone of its original compound. Several compounds, several compound can be obtained by modified of doble bond carbon-carbon by ethylendiamine group and antileukemia test of the new compound calanone derivatives towards L1210 leukemia cell. The result of the analysis, using thin layer chromatography with eluent methanol:dichlorometane ( 1:6) , give Rf at 0.51 and initial melting point at range 149 o C – 151 o C. Infra red spectrophotometry and mass spectrometry were used to identify the synthesized product. The result showed that the mass spectra of ethylendiamine calanone give molecular ion at 449 (M + - H 2 O, NH 3 ) and ions fragmen at m/e 449; m/e 434; m/e 393; m/e 105, m/e 77. Infra red spectra of its compound showed new peaks at 1620 cm -1 and 1063 cm -1. The activity value toward leukemia cell was IC 50 = 46,28 µg/mL and its value higther than calanone origin.

Penentuan himpunan fungsi basis (HFB) untuk simulasi ion Ce3+dalam air telah dilakukan dalampenelitian ini. Penentuan HFB harus dilakukan karena HFB yang tersedia adalah HFB untuk unsurCe(III), sedangkan model sistem kimia yang dikaji dalam penelitian ini adalah Ce dalam bentuk ion(Ce3+). Penentuan HFB dimulai dengan menerapkan semua HFB Ce yang diusulkan dari web basisset. Pemilihan HFB dilakukan dengan menggunakan dua metode. Pertama, mencocokkan kurvaenergi interaksi terhadap jarak dengan kurva potensial interaksi dua partikel Lennard-Jones 6-12(metode scan 2 body). Ke dua, optimasi struktur kompleks [Ce(H2O)n]3+ kemudian dibandingkandengan data eksperimen (metode water cluster). Tidak ada transfer muatan yang terjadi padainteraksi Ce3+ dengan air. HFB H dan O ditetapkan menggunakan DZP Dunning. Jenis simulasiDinamika Molekuler yang direkomendasikan untuk mengkaji ion Ce3+ di dalam air adalah MK/MMdengan menggunakan HFB Stutgard RSC ANO/ECP dan Quantum Mechanical Charge Field(QMCF) dengan menggunakan HFB SBKJC VDZ ECP pada tingkat teori Hartree-Fock (HF).

Leukemia drug discovery based on calanone compound was conducted in previous research and produced 6 calanone derivatives. Most of them have lower activities against leukemia cell L1210 than pure calanone. A Quantitative Structure-Activity Relationship (QSAR) analysis is conducted in this work to find more active calanone derivatives. Six compounds were used as the material of the research because they already have anti-leukemia activity data expressed in Inhibitory Concentration of Fifty Percent Cell Lethal (IC50, in mg/mL). Calculation of predictors was performed by AM1 semiempirical method. QSAR equation is determined using Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable. Independent variables (predictors) are atomic net charges, dipole moment (m), and coefficient partition of n-octanol/water (Log P). This work recommends 3 novel designs of calanone derivatives that may have higher activities (in mg/mL) than those already available, i.e. gemdiol calanone (57.78), 2,4-dinitrophenylhydrazone calanone (30.94) and 2,4,6-trinitrophenylhydrazone calanone (18.96).

Quantitative Structure-Activity Relationship (QSAR) approach for discovering novel more active Calanone derivative as anti-leukemia compound has been conducted. There are 6 experimental activities of Calanone compounds against leukemia cell L1210 that are used as material of the research. Calculation of theoretical predictors (independent variables) was performed by AM1 semiempirical method. The QSAR equation is determined by Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable and the independent variables are atomic net charges, dipole moment (μ), and coefficient partition of noctanol/ water (Log P). Three novel Calanone derivatives that obtained by this research have higher activity against leukemia cell L1210 than pure Calanone., {"references":["Young, David C., 2001, Computational Chemistry, John wiley & Sons,\nNew York.","Tahir, I., K. Wijaya, B. Purwono and D. Widyaningsih, 2003, QSAR\nAnalysis of Flavone/Flavonol Derivatives as Anti-Radical Compouns\nbased on Hansch Analysis, Indo. J. Chem. 3(1): 48 - 54.","Chasani, M., 2002, Synthesis of Calanone Derivatives and Their\nBiological Activities, Thesis, University of Indonesia, Jakarta, Indonesia.","Iswanto, P. and Heny Ekowati, 2005, Modeling Novel Fluoroquinolone\nas Antibacterial Substance, Mandala of Health: Scientific Journal, 1(3).","Yuliana, H. D. Pranowo, Jumina and I. Tahir, 2004, QSAR Analysis of\nBenzalacetone as Anti-Mutagenetic Compounds by Principal\nComponent Regression Approach, Indo. J. Chem. 4(1): 68 - 75.","McMurry, J., 2008, Organic Chemistry, 7th edition, Thomson Learning,\nBelmont, USA.","Miller, James N. and Jane C. Miller, 2005, Statistics and Chemometrics\nfor Analytical Chemistry, 5th edition, Pearson Education Limited, UK.","Iswanto, P., H. D. Pranowo and I. Tahir, 2004, Quantitative Structure-\nProperty Relationship Study of Glass Transition Temperatures of\nPoly(acrylic acid) Derivatives, Proceedings of Material Science and\nTechnology Seminar 2004, PUSPIPTEK, Serpong, Indonesia.","Iswanto, P., Moch. Chasani and Eva Vaulina YD, 2007, Synthesis of\nNew Calanone Derivative By QSAR Approach Based On Semiempirical\nCalculation Method, Research Report, Universitas Jenderal Soedirman,\nPurwokerto, Indonesia."]}

Sintesis nanokomposit polianilin/ZnO (PANI/ZNO) secara polimerisasi antarmuka dan uji fotodegradasinya pada senyawa Rhodamin B telah dilakukan. Garam Emeraldine dari PANI dan nanokomposit PANI disintesis secara polimerisasi antarmuka menggunakan dua fase pelarut organik/air. Hasil sintesis dikarakterisasi transisi elektronnya secara spektroskopi UV-Vis dan gugus fungsi yang terbentuk secara spektrofotomeri FT-IR. Karaktersisasi menggunakan UV-Vis DRS menunjukkan bahwa PANI, PANI/ZnO 5% dan PANI/ZnO 10% memiliki nilai energi band gap sebesar 2,0 eV. Analisis secara SEM menunjukkan berkurangnya ukuran partikel seiring penambahan ZnO. Penentuan berat molekulPANI adilakukan menggunakan viskosimeter Ostwald menunjukkan berat molekul PANI sebesar 2835,03 g/mol. Uji fotodegradasi pada lampu tungsten selam 240 menit mendapatkan hasil penurunan konsentrasi Rhodamin B berturut-turut sebesar 67.9% 85.09% and 80.24% untuk PANI, PANI/ZnO 5% dan PANI/ZnO 10%

Calanone is anticancer compound that is isolated from species Calophyllum . The biological activity of calanone againts leukemia cell L1210 is relatively low showed by IC 50 value at 59.4 μg/mL. A compound have a high biological activity if the value of IC 50 under 10 μg/mL. This research aimed to obtained calanone hydrat compound which has a higher activity to inhibit leukemia L1210 cancer cell growth. Calanone hydrat compound is got through with two step reaction, first step was protonated double bond by acetic acid reagent and the second step is nucleophilic addition by water. Initial analysis for the synthesize product compound is done with thin layer chromatography (TLC) using n-hexane and ethyl acetate 2:1 (v/v) eluent. Coloum Chomatography and recrystallization is used to pure the synthesize product compound with n-hexane and methylen chloride 1:1 (v/v) solvent. The result analyzed by thin layer chromatography. The synthesized product give Rf at 0.4545 and rendement 4.72% (w/w), forming of brownish yellow chromatic powder and melting point at 190 o C-192 o C. Identification structure of synthesize product compound is done with mass spectrometer. The result of mass spectrometer identification were moleculer ion M + -18 (M + 424) with fragments m/e=409, m/e=395, m/e=381, m/e= 331, m/e=317, m/e=303, me/=176, m/e=105, and m/e=77. Citotoxicity test againts leukemia cell L1210 yield the value IC 50 equal to 45.64 μg/mL.