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All Journal Jurnal Pengajaran MIPA Dimas: Jurnal Pemikiran Agama untuk Pemberdayaan Jurnal Kimia dan Kemasan Biology, Medicine, & Natural Product Chemistry Journal of Islamic Studies and Humanities JC-T (Journal Cis-Trans): Jurnal Kimia dan Terapannya Al-Kimia Walisongo Journal of Chemistry Jambura Journal of Chemistry Social, Humanities, and Educational Studies (SHEs): Conference Series Reswara: Jurnal Pengabdian Kepada Masyarakat Jurnal Kimia dan Kemasan Prosiding Seminar Nasional Pendidikan dan Agama Dinamika Sosial: Jurnal Pengabdian Masyarakat Dan Transformasi Kesejahteraan
Hafshah, Mutista
UIN Walisongo Semarang
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Journal : Walisongo Journal of Chemistry

 1 
DESAIN TURUNAN KALKON BARU SEBAGAI ANTIKANKER PAYUDARA BERDASARKAN MOLECULAR DOCKING Karlina, Lilis; Hafshah, Mutista
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 (1085.393 KB) | DOI: 10.21580/wjc.v2i2.6025

Abstract

Penelitian ini dilakukan untuk menentukan senyawa turunan kalkon yang berpotensi sebagai antikanker payudara berdasarkan Molecular Docking. Protein yang digunakan yaitu 17?-hidroksisteroid dehydrogenase. Adapun ligan yang digunakan adalah 20 senyawa turunan kalkon yang dibandingkan dengan senyawa obat pembanding. Posisi pusat grid pada sisi aktif protein kanker payudara yang telah dilakukan pada penelitian sebelumnya yaitu pada leusin 149.X CB, serin 142.X OG, dan asparagine 152.X OD1. Software yang digunakan yaitu hyperchem, Gaussian03, Molden, Autodock Tools, Autodock4, dan chimera 1.5.3. Penelitian ini dilakukan dengan empat langkah yaitu pencarian kompleks protein-ligan 17?-hidroksisteroid dehydrogenase dengan kode PDB 3HB4, optimasi struktur ligan dengan metode perhitungan AM1, molecular docking, dan pemilihan senyawa turunan kalkon sebagai antikanker payudara. Hasil docking turunan kalkon memiliki akivitas daya hambat terhapat protein 17?-hidroksisteroid dehydrogenase dengan nilai sebesar 4,41 × 10-6M sampai 2,4783 × 10-7M. Hasil molecular docking didapatkan senyawa turunan kalkon sebagai antikanker payudara yaitu kalkon X memiliki tetapan inhibisi 2,4783 × 10-7M.
Desain Turunan Kalkon Baru Sebagai Antikanker Payudara Berdasarkan Molecular Docking Mutista Hafshah; Lilis Karlina
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 | DOI: 10.21580/wjc.v2i2.6025

Abstract

Penelitian ini dilakukan untuk menentukan senyawa turunan kalkon yang berpotensi sebagai antikanker payudara berdasarkan Molecular Docking. Protein yang digunakan yaitu 17β-hidroksisteroid dehydrogenase. Adapun ligan yang digunakan adalah 20 senyawa turunan kalkon yang dibandingkan dengan senyawa obat pembanding. Posisi pusat grid pada sisi aktif protein kanker payudara yang telah dilakukan pada penelitian sebelumnya yaitu pada leusin 149.X CB, serin 142.X OG, dan asparagine 152.X OD1. Software yang digunakan yaitu hyperchem, Gaussian03, Molden, Autodock Tools, Autodock4, dan chimera 1.5.3. Penelitian ini dilakukan dengan empat langkah yaitu pencarian kompleks protein-ligan 17β-hidroksisteroid dehydrogenase dengan kode PDB 3HB4, optimasi struktur ligan dengan metode perhitungan AM1, molecular docking, dan pemilihan senyawa turunan kalkon sebagai antikanker payudara. Hasil docking turunan kalkon memiliki akivitas daya hambat terhapat protein 17β-hidroksisteroid dehydrogenase dengan nilai sebesar 4,41 × 10-6M sampai 2,4783 × 10-7M. Hasil molecular docking didapatkan senyawa turunan kalkon sebagai antikanker payudara yaitu kalkon X memiliki tetapan inhibisi 2,4783 × 10-7M.
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 Ahmad Zubaeri Akbar, Achmad Amin, Ahmad Faqih Amrizarois Ismail Ana Mardliyah Azza Lathifah Chusnah, Hudallil Eka Intansari Eva Vaulina Yulistia Delsy Faiz, Rijal Akhmad Firdaus, Irvan Maulana Hashona, Achmad Hasmy Ika Nur Fitriani Ismail, Amrizarois Khoirin Nida Kholidah Kholidah, Kholidah Lilis Karlina Lilis karlina, Lilis Listiani, Febri Intan Mochammad Chasani Muhammad Faza Nasrullah Muhammad Hanafi Nana Misrochah Niamul Faza Assauqi NIDA, KHOIRIN NURUL HIDAYAH Ponco Iswanto Rais Nur Latifah Rohmah, Alfiatu Satriya, Daffa Faiq Aji Sri Mulyanti Supitayanti Supitayanti Teguh Wibowo Tika Rahmawati Titin Kartin