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

J 2022

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

DAS, NR., Krishnendu BERA, T. SHARMA, AP. TOROPOVA, AA. TOROPOV et. al.

Basic information

Original name

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

Authors

DAS, NR., Krishnendu BERA (356 India, belonging to the institution), T. SHARMA, AP. TOROPOVA, AA. TOROPOV and PGR. ACHARY

Edition

JOURNAL OF THE INDIAN CHEMICAL SOCIETY, INDIA, ELSEVIER, 2022, 0019-4522

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10400 1.4 Chemical sciences

Country of publisher

Netherlands

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 1.300

RIV identification code

RIV/00216224:14740/22:00126869

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1016/j.jics.2022.100687

UT WoS

000861377600006

Keywords in English

ADMET; CORAL software; HIF-1A; Molecular docking; Molecular dynamics; QSAR

Abstract

V originále

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.

Links

LM2018140, research and development project

Name: e-Infrastruktura CZ (Acronym: e-INFRA CZ)

Investor: Ministry of Education, Youth and Sports of the CR

MUNI/G/1002/2021, interní kód MU

Name: Insight into CAIX structure and function and design of selective inhibitors as potential anti-cancer drugs (Acronym: CAIX-target)

Investor: Masaryk University, INTERDISCIPLINARY - Interdisciplinary research projects

Citovat

DAS, NR., Krishnendu BERA, T. SHARMA, AP. TOROPOVA, AA. TOROPOV and PGR. ACHARY. Computational approach for building QSAR models for inhibition of HIF-1A. JOURNAL OF THE INDIAN CHEMICAL SOCIETY. INDIA: ELSEVIER, 2022, vol. 99, No 10, p. 100687-100695. ISSN 0019-4522. Available from: https://dx.doi.org/10.1016/j.jics.2022.100687.

@article{2224322,
   author = {Das, NR. and Bera, Krishnendu and Sharma, T. and Toropova, AP. and Toropov, AA. and Achary, PGR.},
   article_location = {INDIA},
   article_number = {10},
   doi = {http://dx.doi.org/10.1016/j.jics.2022.100687},
   keywords = {ADMET; CORAL software; HIF-1A; Molecular docking; Molecular dynamics; QSAR},
   language = {eng},
   issn = {0019-4522},
   journal = {JOURNAL OF THE INDIAN CHEMICAL SOCIETY},
   title = {Computational approach for building QSAR models for inhibition of HIF-1A},
   url = {https://reader.elsevier.com/reader/sd/pii/S0019452222003491?token=C8AAA700941D2E1A65DFD8B5B608C6AAB63D5992BD6B34AAC2ADCD8EFEDED7FB2BA85EFB07989B4DF41860513393CADF&originRegion=eu-west-1&originCreation=20221012101527},
   volume = {99},
   year = {2022}
}

TY  - JOUR
ID  - 2224322
AU  - Das, NR. - Bera, Krishnendu - Sharma, T. - Toropova, AP. - Toropov, AA. - Achary, PGR.
PY  - 2022
TI  - Computational approach for building QSAR models for inhibition of HIF-1A
JF  - JOURNAL OF THE INDIAN CHEMICAL SOCIETY
VL  - 99
IS  - 10
SP  - 100687
EP  - 100687
PB  - ELSEVIER
SN  - 00194522
KW  - ADMET
KW  - CORAL software
KW  - HIF-1A
KW  - Molecular docking
KW  - Molecular dynamics
KW  - QSAR
UR  - https://reader.elsevier.com/reader/sd/pii/S0019452222003491?token=C8AAA700941D2E1A65DFD8B5B608C6AAB63D5992BD6B34AAC2ADCD8EFEDED7FB2BA85EFB07989B4DF41860513393CADF&originRegion=eu-west-1&originCreation=20221012101527
N2  - 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.
ER  -

DAS, NR., Krishnendu BERA, T. SHARMA, AP. TOROPOVA, AA. TOROPOV and PGR. ACHARY. Computational approach for building QSAR models for inhibition of HIF-1A. \textit{JOURNAL OF THE INDIAN CHEMICAL SOCIETY}. INDIA: ELSEVIER, 2022, vol.~99, No~10, p.~100687-100695. ISSN~0019-4522. Available from: https://dx.doi.org/10.1016/j.jics.2022.100687.

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