DOI: https://doi.org/10.14710/jksa.23.9.305-311

Design New Compound of Meisoindigo Derivative as Anti Breast Cancer Based on QSAR Approach

1Department of Pharmacy, Faculty of Health, University of Mataram, Indonesia

2Department of Educational Chemistry, FKIP, University of Mataram, Indonesia

Received: 6 Dec 2019; Revised: 17 Jul 2020; Accepted: 6 Aug 2020; Published: 30 Sep 2020.
Open Access Copyright 2020 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

Citation Format:
Cover Image
Abstract
Design new compounds of Meisoindigo using the QSAR approach with semiempirical methods have been successfully made with better biological activity as anti-breast cancer results. The research method used to design the new compound of meisoindigo derivatives uses the semiempirical methods. The research procedure divide into tree step, molecular modeling, QSAR equation analysis, and design of new compounds. The PM3 method was chosen as a better method because it has model results that are more representative of physicochemical aspects. The selection of the best model is made by multilinear regression statistical analysis. New compounds derived from the design are expected to bind to the Cyclin-Dependent Kinase 4 (CDK4) enzyme that helps in the cell cycle to prevent cell division. Based on the design, the compound of (E)-2-(2-oxo-1-(2-(trifluoromethyl) benzyl)indolin-3-ylidene)-N-(quinoline-7-yl) acetamide choose as a new compound with more better biological activity (log 1/IC50 = 6.992) than before (log 1/IC50 = 5.823)
Fulltext View|Download | HTML
Keywords: QSAR; meisoindigo; Cyclin-Dependent Kinase 4
Funding: University of Mataram

Article Metrics:

Article Info
Section: 8th - International Conference of the Indonesian Chemical Society (ICICS)
Language : EN
Recent articles
Design New Compound of Meisoindigo Derivative as Anti Breast Cancer Based on QSAR Approach Characterization and Application of Chitosan as a Natural Coagulant in Reducing Remazol Red Dyestuff Concentration and COD Value of Batik Liquid Waste The Combination of Carbon Source and the Addition of Phenylacetic Acid (PAA) to Growth Medium Penicillium chrysogenum to Enhance of Penicillin (Pen G) Production Antioxidant and Antimicrobial Screening of Endophytic Fungi Culture Filtrate from Purwoceng (Pimpinella alpina Molk) Leaf More recent articles
Most cited articles
Isolation of Flavonoid Compounds from Eceng Gondok (Eichhornia crassipes) and Antioxidant Tests with DPPH (1,1-Diphenyl-2-Picrylhydrazyl) Method Analisis Pangan: Penentuan Angka Peroksida dan Asam Lemak Bebas pada Minyak Kedelai dengan Variasi Menggoreng Sintesis Bahan Hibrida Amino-Silika dari Abu Sekam Padi Melalui Proses Sol-Gel Skrining Metabolit Sekunder Bakteri Endofit yang Berfungsi sebagai Antidiabetes dari Daun Mimba (Azadirachta Indica) Dealuminasi Zeolit Alam Cipatujah Melalui Penambahan Asam dan Oksidator More cited articles
  1. Mudasir Mudasir, Iqmal Tahir, Ida Puji Astuti Maryono Putri, Quantitative Structure and Activity Relationship Analysis of 1, 2, 4-Thiadiazoline Fungicides Based on Molecular Structure Calculated by Am1 Method, Indonesian Journal of Chemistry, 3, 1, (2003), 39-47 https://doi.org/10.22146/ijc.21904
  2. Atiatul Manna, Marlyn Dian Laksitorini, Dwi Hudiyanti, Parsaoran Siahaan, Molecular Docking of Interaction between E-Cadherin Protein and Conformational Structure of Cyclic Peptide ADTC3 (Ac-CADTPC-NH2) Simulated on 20 ns, Jurnal Kimia Sains dan Aplikasi, 20, 1, (2017), 30-36 https://doi.org/10.14710/jksa.20.1.30-36
  3. Agus Dwi Ananto, Gusti Ayu Putu Sri Erwinayanti, Handa Muliasari, Desain Turunan Fluorouinolon Baru sebagai Zat Antibakteri terhadap S. typhimurium melalui Komputasi Kimia, Jurnal Kedokteran, 7, 2, (2018), 1-5 https://doi.org/10.29303/jku.v7i2.172
  4. Frank Jensen, Introduction to Computational Chemistry, Wiley, 2017
  5. Hirjani Hirjani, Mudasir Mudasir, Harno Dwi Pranowo, Prediction of High Performance Liquid Chromatography Retention Time for Some Organic Compounds Based on Ab initio QSPR Study, Acta Chimica Asiana, 1, 1, (2018), 24-29 https://doi.org/10.29303/aca.v1i1.6
  6. Kementerian Kesehatan Republik Indonesia, in: Infodatin, Pusat Data dan Informasi, Kementerian Kesehatan, Republik Indonesia, Kementerian Kesehatan Republik Indonesia, Jakarta, 2016,
  7. Chun-Tang Chiou, Wei-Chun Lee, Jiahn-Haur Liao, Jing-Jy Cheng, Lie-Chwen Lin, Chih-Yu Chen, Jen-Shin Song, Ming-Hsien Wu, Kak-Shan Shia, Wen-Tai Li, Synthesis and evaluation of 3-ylideneoxindole acetamides as potent anticancer agents, European Journal of Medicinal Chemistry, 98, (2015), 1-12 https://doi.org/10.1016/j.ejmech.2015.04.062
  8. Evie Kama Lestari, Agus Dwi Ananto, Maulida Septiyana, Saprizal Hadisaputra, QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent, Acta Chimica Asiana, 2, 2, (2019), 114-121 https://doi.org/10.29303/aca.v2i2.12
  9. Sanja O Podunavac-Kuzmanović, Dragoljub D Cvetković, QSAR modeling of antibacterial activity of some benzimidazole derivatives, Chemical Industry and Chemical Engineering Quarterly, 17, 1, (2011), 33-38 https://doi.org/10.2298/CICEQ100405050P
  10. Baixin Ye, Xiaoxing Xiong, Xu Deng, Lijuan Gu, Qiongyu Wang, Zhi Zeng, Xiang Gao, Qingping Gao, Yueying Wang, Meisoindigo, but not its core chemical structure indirubin, inhibits zebrafish interstitial leukocyte chemotactic migration, Pharmaceutical Biology, 55, 1, (2017), 673-679 https://doi.org/10.1080/13880209.2016.1238949
  11. Andrey A. Toropov, Alla P. Toropova, Tomasz Puzyn, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski, QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells, Chemosphere, 92, 1, (2013), 31-37 https://doi.org/10.1016/j.chemosphere.2013.03.012
  12. P. K. Naik, Sindhura, T. Singh, H. Singh, Quantitative structure–activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models, SAR and QSAR in Environmental Research, 20, 5-6, (2009), 551-566 https://doi.org/10.1080/10629360903278735
  13. Ria Armunanto, Sri Sudiono, Relation of electronic structures with their antimalarial activities on artemisinin derivatives, Indonesian Journal of Chemistry, 4, 3, (2004), 212-217 https://doi.org/10.22146/ijc.21856

Last update:

No citation recorded.

Last update: 2024-11-12 22:46:25

No citation recorded.