Literature DB >> 33457478

Dataset on in-silico investigation on triazole derivatives via molecular modelling approach: A potential glioblastoma inhibitors.

Abel Kolawole Oyebamiji1,2, Oluwatumininu Abosede Mutiu3, Folake Ayobami Amao4, Olubukola Monisola Oyawoye5, Temitope A Oyedepo6, Babatunde Benjamin Adeleke7, Banjo Semire2.   

Abstract

In this work, ten molecular compounds were optimised using density functional theory (DFT) method via Spartan 14. The obtained descriptors were used to develop quantitative structural activities relationship (QSAR) model using Gretl and Matlab software and the similarity between predicted IC50 and observed IC50 was investigated. Also, docking study revealed the non-bonding interactions between the studied compounds and the receptor. The molecular interactions between the observed ligands and brain cancer protein (PDB ID: 1q7f) were investigated. Adsorption, distribution, metabolism, excretion and toxicity (ADMET) properties were also investigated.
© 2020 The Author(s).

Entities:  

Keywords:  ADMET; DFT; Docking; Glioblastoma; In-silico; Inhibitors; QSAR; Triazole

Year:  2020        PMID： 33457478      PMCID： PMC7797363          DOI： 10.1016/j.dib.2020.106703

Source DB:  PubMed          Journal:  Data Brief        ISSN： 2352-3409


  5 in total

1.  Estimation of ADME properties with substructure pattern recognition.

Authors:  Jie Shen; Feixiong Cheng; You Xu; Weihua Li; Yun Tang
Journal:  J Chem Inf Model       Date:  2010-06-28       Impact factor: 4.956

2.  Model of the brain tumor-Pumilio translation repressor complex.

Authors:  Thomas A Edwards; Brian D Wilkinson; Robin P Wharton; Aneel K Aggarwal
Journal:  Genes Dev       Date:  2003-10-15       Impact factor: 11.361

3.  Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches.

Authors:  Rhoda Oyeladun Oyewole; Abel Kolawole Oyebamiji; Banjo Semire
Journal:  Heliyon       Date:  2020-05-21

Review 4.  Novel triazoles of 3-acetylbetulin and betulone as anticancer agents.

Authors:  Ewa Bębenek; Monika Kadela-Tomanek; Elwira Chrobak; Małgorzata Latocha; Stanisław Boryczka
Journal:  Med Chem Res       Date:  2018-07-17       Impact factor: 1.965

5.  Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor.

Authors:  Abel Kolawole Oyebamiji; Ibrahim O Abdulsalami; Banjo Semire
Journal:  Data Brief       Date:  2020-08-19
  5 in total
  1 in total

Review 1.  Heat Shock Protein 90 (HSP90) Inhibitors as Anticancer Medicines: A Review on the Computer-Aided Drug Discovery Approaches over the Past Five Years.

Authors:  Ayanda M Magwenyane; Samuel C Ugbaja; Daniel G Amoako; Anou M Somboro; Rene B Khan; Hezekiel M Kumalo
Journal:  Comput Math Methods Med       Date:  2022-05-31       Impact factor: 2.809
  1 in total

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