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All Journal JC-T (Journal Cis-Trans): Jurnal Kimia dan Terapannya JURNAL ILMU KEFARMASIAN INDONESIA
Harno Dwi Pranowo
Universitas Gadjah Mada
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Environmental Science Materials Science & Nanotechnology Medicine & Pharmacology

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Model QSAR dari Turunan 3- tersubstitusi 4-Anilino Kumarin terhadap Aktivitas Anti-kanker Pankreas Daratu Eviana Kusuma Putri; Harno Dwi Pranowo; Anugrah Ricky Wijaya; Aman Santoso
JC-T (Journal Cis-Trans): Jurnal Kimia dan Terapannya Vol 5, No 1 (2021)
Publisher : State University of Malang or Universitas Negeri Malang (UM)

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (196.209 KB) | DOI: 10.17977/um0260v5i12021p013

Abstract

Model Quantitative structure-activity relationship (QSAR) dari turunan 3-tersubstitusi 4-anilino kumarin terhadap aktivitasnya sebagai anti-kanker pankreas telah berhasil dibuat dan divalidasi.  Struktur molekul turunan 3-tersubstitusi 4-anilino kumarin dan aktivitas biologisnya yang digunakan disitasi dari penelitian yang telah dilakukan oleh Luo dkk. (Luo et al., 2017). Setiap molekul turunan 3-tersubstitusi 4-anilino kumarin yang digunakan dioptimasi menggunakan metode kalkulasi DFT/BPV86 6-31G. Model analisis QSAR dibentuk menggunakan metode Multi Linear Regression (MLR) dan model terbaik yang didapatkan adalah: Log IC50 = 4,02 + (-7,126 x qC7) + (-5,709 x qC8) + (6,845 x qC18), n = 18; r2train = 0.701; r2test = 0.849, Fkal/Ftab = 3,269; SEE = 0.230.
Konstruksi dan Validasi Protokol Skrining Virtual Berbasis Struktur dengan Kode PDB 3MQE, 3NTG, dan 3LN0 untuk Penemuan Inhibitor Siklooksigenase-2 (COX-2) ESTI MUMPUNI; ARGUN WIDARSA; YANTI SUSILAWATI; OISAN OISAN; ARIEF NURROCHMAD; HARNO DWI PRANOWO; UMAR ANGGARA JENIE; ENADE PERDANA ISTYASTONO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 12 No 1 (2014): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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Abstract

Cyclooxygenase-2 (COX-2) inhibitors are high demand drugs in the market. However, available COX-2 inhibitors nowadays have many side effects. Therefore, there is still a need to develop more potent selective COX-2 inhibitors and one of the method that has been prove the effectivity and eficiency for new drugs research is in silico. Structure-based virtual screening (SBVS) protocols were developed to find COX-2 inhibitors using the Protein-Ligand ANT System (PLANTS) docking software, SPORES, BKChem and Open Babel. The directory of useful decoys (DUD) dataset for COX-2 was used to validate the protocols retrospectively; the DUD consist of 426 known COX-2 inhibitors and 13289 decoys. Based on criteria value of EF20% and EFmax used in the article from Huang et al (2006) and Yuniarti et al (2011), two validated protocol, AYO_COX2_v.1.1 and AYO_COX2_v.1.2 , showed good results
Synthesis and Structure Elucidation of 1,3 bis(p-Hydroxyphenyl)urea HARI PURNOMO; UMAR ANGGARA JENIE; AGUNG ENDRO NUGROHO; HARNO DWI PRANOWO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 14 No 1 (2016): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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Abstract

Paracetamol is a well known and commonly used analgesic-antipyretical agent. However, it exhibits hepatotoxic side effect if used for the long term or using exessive dose (10-15 g for single dose). A new compound of 1.3 bis (p-hydroxyphenyl)urea (code-name as HP2009) is an analgesic agent, and it is predicted that its hepatotoxic side effect is lower than that of paracetamol. The compound HP2009 was succesfully synthesized. The result showed that by using molar ratios of p-aminophenol and urea 2:9.5, pH 1 for reaction condition, refluxing for about 1 hr and evaporating time was set up for 30 minutes, the yield of HP 2009 will be 99.49%. The crystals obtained was characterized using spectroscopic methods, and showed undoubtedly that the product was 1.3 bis(p-hydroxyphenyl)urea.
Virtual Screening and Bonding Mode Elucidation of Curcumin Analogue in Cyclooxygenase-2 Enzyme Using EE_COX2_V.1.0 Protocol ESTI MUMPUNI; ARIEF NURROCHMAD; UMAR ANGGARA JENIE; HARNO DWI PRANOWO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 13 No 2 (2015): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (487.851 KB)

Abstract

Kurkumin adalah senyawa fenol bewarna kuning yang terkandung dalam Curcuma longa. Kurkumin diketahui memiliki aktivitas biologi antara lain sebagai inhibitor beberapa enzim metabolisme. Modifikasi struktur kurkumin telah banyak dilakukan. Pada penelitian ini dilakukan penapisan virtual dan elusidasi moda ikatan analog kurkumin menggunakan EE_COX2_V.1.0 sebagai protokol skrining virtual berbasis struktur yang telah tervalidasi. Pengaturan simulasi docking dilakukan menggunakan berbagai aplikasi yang terintegrasi seperti SPORES, PLANTS, BKchem, OpenBabel dan Pymol yang dapat mengidentifikasi senyawa inhibitor siklooksigenase-2 (COX-2). Dari hasil penapisan virtual didapatkan senyawa demetoksikurkumin dengan 3 residu asam amino dan 1,7-bis(3-metoksifenil)-1,6-heptadien-3,5-dion dengan 6 residu asam amino aktif in silico sebagai inhibitor COX-2.
Co-Authors Agung Endro Nugroho Aman Santoso Anugrah Ricky Wijaya ARGUN WIDARSA ARIEF NURROCHMAD Daratu Kusuma Eviana Putri Enade Perdana Istyastono Esti Mumpuni ESTI MUMPUNI HARI PURNOMO OISAN OISAN Umar Anggara Jenie YANTI SUSILAWATI