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All Journal Prosiding Acta Pharmaciae Indonesia : Acta Pharm Indo Chemistry Indonesian Journal of Chemical Research Walisongo Journal of Chemistry Molekul: Jurnal Ilmiah Kimia
Ponco Iswanto
Chemistry Department, Faculty of Science and Engineering, Universitas Jenderal Soedirman, Karangwangkal, Purwokerto 53123
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Engineering Environmental Science Medicine & Pharmacology

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DINAMIKA HIDRASI CERIUM (III) DALAM LARUTAN BERDASARKAN SIMULASI DINAMIKA MOLEKUL Iswanto, Ponco; Widyaningsih, Senny
Prosiding Vol 3, No 1 (2012)
Publisher : Prosiding

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Abstract

Penelitian tentang sifat dinamika hidrasi ion Ce3+ berdasarkan simulasi dinamika molekul telah dilakukan. Metode simulasi yang digunakan adalah simulasi dinamika molekul ab initio Quantum Mechanical Charge Field (QMCF). Metode ini membagi kotak simulasi menjadi 2 bagian. Bagian pertama yang meliputi lapisan hidrasi pertama dan kedua, dihitung dengan metode mekanika kuantum ab initio pada tingkatan teori Hartree–Fock (HF). Himpunan basis yang digunakan pada perhitungan mekanika kuantum untuk ion Ce3+ dan molekul air adalah SBKJC VDZ ECP dan DZP Dunning secara berurutan. Bagian kedua, di luar bagian pertama, dihitung dengan metode perhitungan mekanika klasik. Hasil penelitian menunjukkan bahwa ion Ce3+ memiliki lapisan hidrasi yang fleksibel pada lapisan hidrasi pertama dan kedua.
SEMI SINTESIS SENYAWA 2,4,6-TRINITROFENILHIDRAZON KALANON DAN UJI AKTIVITAS TERHADAP SEL LEUKIMIA L1210 Chasani, Mochammad; Iswanto, Ponco; Vaulina, Eva; Satria Putra, Winkanda; Hanafi, M
Molekul Vol 6, No 2 (2011)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2011.6.2.94

Abstract

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 IC50 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 oC 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 H2. 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-1menunjukkan rentangan simetri gugus nitro (NO2). Hasil uji sitotoksik terhadap sel leukemia L1210 menghasilkan nilai IC50 sebesr 47.69 ?g/ml.
Selection of semiempirical calculation methods for insecticide development Iswanto, Ponco; Delsy, Eva Vaulina Yulistia; Setiawan, Ely; Ekowati, Heny
Acta Pharmaciae Indonesia Vol 11 No 1 (2023): Acta Pharmaciae Indonesia : Acta Pharm Indo
Publisher : Pharmacy Department, Faculty of Health Sciences, Jenderal Soedirman University, Purwokerto, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.api.2023.11.1.7046

Abstract

Background: Insecticides are substances used to control, repel, or eradicate troublesome organisms, particularly insect-based plant pests. The discovery of new insecticide compounds fuels the ongoing development of insecticides. The integration of computational chemistry into the development of insecticidal chemicals was beneficial. Objective: This study aims to identify the most suitable method among 12 available semiempirical calculation methods in the Hyperchem application. Methods: The selection process involved comparing experimental data of the infra-red spectrum of chlorpyrifos with corresponding calculation data. Results: The largest Predicted Residual of Sum Squares (PRESS) value was observed in the INDO method of 55466.3856. Conversely, the smallest PRESS value was observed in the AM1, measuring 3242.6549. The AM1 semiempirical method yields the smallest value. Conclusion: The results indicated that the calculation chosen was the AM1 semiempirical method.
Pemilihan Metode Perhitungan Kimia Komputasi Semi-empiris untuk Pengembangan 1,3,4-Thiadiazole Paramita, Sari; Permata S., Maylani; Vaulina Y.D., Eva; Nasrokhah, Nasrokhah; Iswanto, Ponco
Indonesian Journal of Chemical Research Vol 8 No 1 (2020): Edisi Bulan Mei (Edition for May)
Publisher : Jurusan Kimia, Fakultas Sains dan Teknologi, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/ijcr.2020.8-pon

Abstract

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 POTENTIAL OF CALANONE DERIVATIVES AS ANTILEUKEMIA AGENTS VIA AN IN SILICO APPROACH: MOLECULAR DOCKING AND MOLECULAR DYNAMICS ANALYSIS Firdaus, Irvan Maulana; Hafshah, Mutista; Akbar, Achmad; Faiz, Rijal Akhmad; Iswanto, Ponco; Chasani, Mochammad; Hanafi, Muhammad; Delsy, Eva Vaulina Yulistia
Walisongo Journal of Chemistry Vol. 8 No. 2 (2025): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v8i2.26105

Abstract

Cancer, particularly leukemia, remains a major global health concern with a high mortality rate, necessitating the development of more effective and selective therapeutic agents. This study evaluated the potential of calanone derivatives as antileukemia agents using an in silico approach. The objectives were to (1) analyze the molecular docking interactions between predicted calanone derivatives and commercial leukemia drugs targeting the Bruton’s Tyrosine Kinase (BTK) receptor (PDB ID: 5P9J); (2) predict the ADMET properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) of the calanone derivatives; and (3) compare the molecular dynamics analysis results of the predicted compounds with those of commercial drugs. The findings revealed that the predicted molecules, including Vaulina2 ((5-hydroxy-2,2-dimethyl-8-oxo-10-phenyl-2H,8H-pyrano[2,3-f]chromen-6-yl)(phenyl)methyl 2-amino-3-(4-hydroxyphenyl)-3-oxopropanoate)), Prediction1 ((8-amino-5-hydroxy-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromen-6-yl)(phenyl)methanediol)), Prediction2 (6-(dihydroxy(phenyl)methyl)-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromene-5,8-diol)), Prediction3 (2-amino-9,9-dimethyl-3,7-diphenyl-2,3-dihydro-5H,9H-furo[2,3-f]pyrano[2,3-h]chromen-5-ol)), and Prediction4 (4-(dihydroxy(8-hydroxy-2,2-dimethyl-5-oxo-10-phenyl-6,8-dihydro-2H,5H-pyrano[2,3-f]chromen-6-yl)methyl)benzoic acid)), demonstrated greater stability compared to the reference drug ibrutinib, with Gibbs free energy (ΔG) values of −11.25, −12.50, −10.83, −10.74, and −10.63 kcal/mol, respectively. All compounds also conformed to the predicted ADMET profiles. Molecular dynamics simulations indicated that Vaulina2, Prediction1, and Prediction2 exhibited superior performance based on Root-Mean-Square Deviation (RMSD), Root-Mean-Square Fluctuation (RMSF), Solvent-Accessible Surface Area (SASA), hydrogen bond occupancy, and Molecular Mechanics–Generalized Born Surface Area (MM-GBSA) parameters.
Co-Authors Akbar, Achmad Eva Vaulina Yulistia Delsy Faiz, Rijal Akhmad Firdaus, Irvan Maulana Hafshah, Mutista Heny Ekowati M Hanafi Mochammad Chasani Muhammad Hanafi Nasrokhah, Nasrokhah Paramita, Sari Permata S., Maylani Satria Putra, Winkanda Senny Widyaningsih Setiawan, Ely Vaulina Y.D., Eva Vaulina, Eva