Computational approach for building QSAR models for inhibition of HIF-1A

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F22%3A00126869" target="_blank" >RIV/00216224:14740/22:00126869 - isvavai.cz</a>

Výsledek na webu

<a href="https://reader.elsevier.com/reader/sd/pii/S0019452222003491?token=C8AAA700941D2E1A65DFD8B5B608C6AAB63D5992BD6B34AAC2ADCD8EFEDED7FB2BA85EFB07989B4DF41860513393CADF&originRegion=eu-west-1&originCreation=20221012101527" target="_blank" >https://reader.elsevier.com/reader/sd/pii/S0019452222003491?token=C8AAA700941D2E1A65DFD8B5B608C6AAB63D5992BD6B34AAC2ADCD8EFEDED7FB2BA85EFB07989B4DF41860513393CADF&originRegion=eu-west-1&originCreation=20221012101527</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jics.2022.100687" target="_blank" >10.1016/j.jics.2022.100687</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Computational approach for building QSAR models for inhibition of HIF-1A

Popis výsledku v původním jazyce

QSAR modelling based on several computational approaches has been effectively executed in the fields of pharmaceutical, eco-toxicity of industrial chemicals and materials science, etc. In this article a single optimal descriptor based QSAR models have been built. The therapeutic activity of a set of 105 molecules as inhibitors to HIF-1A (Hypoxia-inducible factor 1-alpha) were analyzed, as HIF is an important enzyme in promoting tumor growth and metastasis. Molecular docking was also implemented to estimate the binding capability of the studied molecules. QSAR model validation parameters and the docking results helped to identify the ligands that have high inhibition capability against HIF-1A. The molecular docking results exhibited that the ligand-105 showed better inhibition for C alpha atoms of HIF-1A with a binding energy of-40.1664 kJ/mol. Molecular dynamics (MD) simulations over 50 ns were used to investigate the dynamic behaviour of the apo form and complex form of ligand-105 with HIF-1A. The binding free energy determined from the MD simulation trajectory using the MM/ PBSA technique was-94.010+/-19.462 kJ/mol.

Název v anglickém jazyce

Computational approach for building QSAR models for inhibition of HIF-1A

Popis výsledku anglicky

QSAR modelling based on several computational approaches has been effectively executed in the fields of pharmaceutical, eco-toxicity of industrial chemicals and materials science, etc. In this article a single optimal descriptor based QSAR models have been built. The therapeutic activity of a set of 105 molecules as inhibitors to HIF-1A (Hypoxia-inducible factor 1-alpha) were analyzed, as HIF is an important enzyme in promoting tumor growth and metastasis. Molecular docking was also implemented to estimate the binding capability of the studied molecules. QSAR model validation parameters and the docking results helped to identify the ligands that have high inhibition capability against HIF-1A. The molecular docking results exhibited that the ligand-105 showed better inhibition for C alpha atoms of HIF-1A with a binding energy of-40.1664 kJ/mol. Molecular dynamics (MD) simulations over 50 ns were used to investigate the dynamic behaviour of the apo form and complex form of ligand-105 with HIF-1A. The binding free energy determined from the MD simulation trajectory using the MM/ PBSA technique was-94.010+/-19.462 kJ/mol.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

<a href="/cs/project/LM2018140" target="_blank" >LM2018140: e-Infrastruktura CZ</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF THE INDIAN CHEMICAL SOCIETY

ISSN

0019-4522

e-ISSN

—

Svazek periodika

99

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

100687

Kód UT WoS článku

000861377600006

EID výsledku v databázi Scopus

2-s2.0-85136568283