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All Journal Walisongo Journal of Chemistry
Firdaus, Irvan Maulana
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Chemistry

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THE STUDY OF PINEAPPLE PEEL (ANANAS COMOSUS L.) WASTE BASED-ELECTROLYTE MEDIUM: A SIMPLE EXPERIMENT DESIGN FOR THE STUDENTS Firdaus, Irvan Maulana; Silvia, Rosiana Dewi; Amin, Ahmad Faqih; Tsaqifa, Rajwa Vourza; Purnama, Ira; Febiyanto, Febiyanto
Walisongo Journal of Chemistry Vol 2, No 2 (2019): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (762.502 KB) | DOI: 10.21580/wjc.v2i2.6029

Abstract

To promote the student curiosity and understanding in the electrolyte medium was carried out using home-made Volta cell. The electrode materials were iron and carbon for anode (-) and cathode (+), respectively. The experiment was designed by two models that were single-chamber (SC) and three series-packed chambers (3-SCs), respectively. Electrolyte properties could be investigated in pineapple peel (Ananas comosus L.)-based electrolyte medium during the operating time of 8 hours, respectively. The measured-voltage of 2.63 and 2.60 of the 3-SCs system could turn on the LED lamp. However, in this study, the decrease of voltage and current were due to the oxidation process of the pineapple peel-based medium under air, room temperature, and normal pressure during the long-operating time of the experiment. Finally, this research expected to provide additional valuable experience and knowledge as same as to facilitate in information delivering to the students in understanding the electrolyte medium from the waste or natural sources.
Modelling of QSAR Equations for Styryl Quinolone Compound Derivatives as HIV-1 Inhibitors Firdaus, Irvan Maulana; Hafshah, Mutista; Amin, Ahmad Faqih; Satriya, Daffa Faiq Aji
Walisongo Journal of Chemistry Vol 7, No 1 (2024): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v7i1.22315

Abstract

HIV-1 (Human Immunodeficiency Virus) inhibitor compounds have been designed using a QSAR analysis approach for 33 styryl quinolone derivative compounds, with descriptors calculated using semi-empirical methods. This research aims to determine the best semi-empirical method and to obtain the best QSAR equation by comparing the Principal Component Regression method with Multiple Linear Regression, as well as modifying the structure of new styryl quinolone derivative compounds to achieve higher predicted theoretical HIV-1 integrase protein inhibitor activity. The analysis results showed that the semi-empirical MINDO3 method was the best. The QSAR MINDO3 equation with Principal Component Regression is as follows: :  pIC50 = 5.046 + 0.515 VL1 with n = 33, r = 0.611, r2 = 0.374, SD = 0.677, Fcount/Ftable = 4.45, PRESS = 20.554, Sig = 0.01.  Meanwhile, with Multiple Linear Regression, the equation is as follows: pIC50 = -11.252 + 88.481 (qC3) + 26.667 (qC4) + 9.156 (qC5) – 1.443 (qC7) + 4.284 (qC8)-0.03 (Surface Area Approx) + 0.033 (Grid) - 0.195 (logP) – 0.007 (Mr) – 2.166 (HOMO) with n = 33; r = 0.870; r2 = 0.758; SD =0.500; Fcount/Ftable =2.995; PRESS =5.505; Sig. 0.01. The design of the new compound was carried out based on the best QSAR equation, namely Multiple Linear Regression. We obtained 10 structural modifications from the equation above with the best theoretical pIC50 values from the reference ligand.
Modelling of QSAR Equations for Styryl Quinolone Compound Derivatives as HIV-1 Inhibitors Firdaus, Irvan Maulana; Hafshah, Mutista; Amin, Ahmad Faqih; Satriya, Daffa Faiq Aji
Walisongo Journal of Chemistry Vol. 7 No. 1 (2024): 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.v7i1.22315

Abstract

HIV-1 (Human Immunodeficiency Virus) inhibitor compounds have been designed using a QSAR analysis approach for 33 styryl quinolone derivative compounds, with descriptors calculated using semi-empirical methods. This research aims to determine the best semi-empirical method and to obtain the best QSAR equation by comparing the Principal Component Regression method with Multiple Linear Regression, as well as modifying the structure of new styryl quinolone derivative compounds to achieve higher predicted theoretical HIV-1 integrase protein inhibitor activity. The analysis results showed that the semi-empirical MINDO3 method was the best. The QSAR MINDO3 equation with Principal Component Regression is as follows: :  pIC50 = 5.046 + 0.515 VL1 with n = 33, r = 0.611, r2 = 0.374, SD = 0.677, Fcount/Ftable = 4.45, PRESS = 20.554, Sig = <0.01.  Meanwhile, with Multiple Linear Regression, the equation is as follows: pIC50 = -11.252 + 88.481 (qC3) + 26.667 (qC4) + 9.156 (qC5) – 1.443 (qC7) + 4.284 (qC8)-0.03 (Surface Area Approx) + 0.033 (Grid) - 0.195 (logP) – 0.007 (Mr) – 2.166 (HOMO) with n = 33; r = 0.870; r2 = 0.758; SD =0.500; Fcount/Ftable =2.995; PRESS =5.505; Sig. <0.01. The design of the new compound was carried out based on the best QSAR equation, namely Multiple Linear Regression. We obtained 10 structural modifications from the equation above with the best theoretical pIC50 values from the reference ligand.
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 Amin, Ahmad Faqih Eva Vaulina Yulistia Delsy Faiz, Rijal Akhmad Febiyanto, Febiyanto Hafshah, Mutista Ira Purnama Mochammad Chasani Muhammad Hanafi Ponco Iswanto Satriya, Daffa Faiq Aji Silvia, Rosiana Dewi Tsaqifa, Rajwa Vourza