Item Infomation
Title: | Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain |
Authors: | Adeniji, Shola Elijah |
Participants: | Arthur, David Ebuka Abdullahi, Mustapha Adalumo, Olajumoke Bosede |
Issue Date: | 2020 |
Series/Report no.: | Bulletin of the National Research Centre, Volume 44 (2020), Article number: 132 |
Abstract: | The established model was swayed with topological descriptors: MATS7s, SM1_DzZ, TDB3v, and RDF70v. More also, interactions between the compounds and the target “DNA gyrase” were evaluated via docking approach utilizing the PyRx and Discovery Studio simulated software. Meanwhile, compound 19 has the most perceptible binding affinity of − 16.5 kcal/mol. Consequently, compound 19 served as a reference structural template and insight to design twelve novel hypothetical agents with more competent activities. Meanwhile, compound 19h was observed with high activity among the designed compounds with more prominent binding affinities of − 21.6 kcal/mol. |
URI: | http://tailieuso.tlu.edu.vn/handle/DHTL/11631 |
Source: | https://bnrc.springeropen.com/articles/10.1186/s42269-020-00386-w |
ISSN: | 2522-8307 |
Appears in Collections: | Tài liệu mở |
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