Article Per Year (5 Year)
p-Index From 2021 - 2026
1.606
P-Index
This Author published in this journals
All Journal Jurnal Zeolit Indonesia Jurnal Pendidikan Kimia (JPKim) Indonesian Journal of Chemistry Journal of Multidisciplinary Applied Natural Science Makara Journal of Science Molekul: Jurnal Ilmiah Kimia
Harno Dwi Pranowo
Faculty of Mathematics and Natural Sciences, University Gadjah Mada, Yogyakarta
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Environmental Science Immunology & microbiology Materials Science & Nanotechnology Mathematics Physics

Published : 12 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 2 Documents
Search
Journal : Makara Journal of Science

 1 
Quantitative Structure-Activity Relationship Analysis of Organophosphate Insecticides Using Electronic and Molecular Parameters Wibowo, Yari Mukti; Mudasir,; Pranowo, Harno Dwi
Makara Journal of Science Vol. 21, No. 3
Publisher : UI Scholars Hub

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Quantitative Structure-Activity Relationship (QSAR) analysis of organophosphate derivatives, and their insecticide activities, was performed using electronic and molecular parameters. The series of organophosphate derivatives and their activities were obtained from literature. The semi-empirical AM1 method was used to model the structure of organophosphate derivatives and calculate the parameters of QSAR. Multiple linear regression (MLR) analysis was performed on the electronic and molecular parameters as well as the activities of the organophosphate insecticides to derive the QSAR model. The best QSAR equation model was used to design, in silico, new insecticide molecules of organophosphate derivatives with higher insecticidal activity. A new insecticide molecule, 4-(diethoxy phosphoryloxy) benzene sulfonic acid, -Log LD50 = 7.344, had the highest insecticidal activity. Lastly, we recommend synthesizing and testing the new insecticide molecule further in the laboratory.
Design and In Silico Modeling of Heterocyclic-based Xanthone Derivatives as Potential Anticancer Agents Through Tyrosine Kinase Inhibition Kurniawan, Yehezkiel Steven; Yudha, Ervan; Fatmasari, Nela; Yogaswara, Radite; Pranowo, Harno Dwi; Sholikhah, Eti Nurwening; Jumina, Jumina
Makara Journal of Science Vol. 30, No. 1
Publisher : UI Scholars Hub

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Cancer is one of the deadliest diseases nowadays, and tyrosine kinase receptors play crucial roles in cancer cell survival, differentiation, proliferation, and migration. This study designed and developed a new inhibitor from heterocyclic-based xanthone derivatives to target two tyrosine kinase receptors, epidermal growth factor receptor (EGFR) and platelet-derived growth factor receptor (PDGFR), through in silico screening. Eighteen heterocyclic-based xanthones were evaluated through molecular docking for both receptors. All heterocyclic-based xanthones gave the root mean square deviation (RMSD) value lower than 2.00 Å. Xanthone with isobenzothiazole substituent (iBzThio) was found as the most potent inhibitor with binding energies of -10.60 and -12.90 kcal/mol against EGFR and PDGFR, respectively. Further investigation has been performed through molecular dynamics (MD) simulation for 100 ns. From the results of MD simulations, i.e., RMSD, root mean square fluctuation, radius of gyration, solvent accessible surface area, hydrogen bonds, and binding energy parameters, as well as secondary structure fraction, dictionary of protein secondary structure, and Ramachandran plot, iBzThio demonstrated good stability to interact with the active site of both receptors. The binding energies of IBzThio against EGFR and PDGFR receptors were -12.58 and -12.61 kcal/mol after the MD simulations, indicating its potential application as an effective tyrosine kinase inhibitor.
Co-Authors Agus Dwi Ananto, Agus Anita Dwi Puspitasari Aulia, Zarah Aziz, Hafiz Aji Edy Cahyono Endang Astuti Eti Nurwening Sholikhah Faris Hermawan, Faris Fatimi, Hana Anisa Fatmasari, Nela Fitria, Anggit Harizal Harizal Jeffry Julianus Jumina Jumina Kasta Gurning Kuamit, Thanawit Kultsum, Jihan Alfiyah Kurniawan, Yehezkiel Steven Lathifah Puji Hastuti M. Muchalal Marlina, Lala Adetia Mudasir, Mulya, Fadjar Nursofia, Baiq Ike Prasetyo, Niko Priastomo, Yoga Priyangga, Krisfian Tata Aneka Pulung, Maria Ludya Putra, Nicky Rahmana Rahmawari, Frika Triono, Sugeng Triyono Triyono Wibowo, Susalit Setya Winarto Haryadi Yari Mukti Wibowo Yogaswara, Radite Yudha, Ervan