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.

Základní údaje

Originální název

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

Autoři

DAS, NR., Krishnendu BERA (356 Indie, domácí), T. SHARMA, AP. TOROPOVA, AA. TOROPOV a PGR. ACHARY

Vydání

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

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.300

Kód RIV

RIV/00216224:14740/22:00126869

Organizační jednotka

Středoevropský technologický institut

DOI

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

UT WoS

000861377600006

Klíčová slova anglicky

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

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 12. 2022 14:39, Mgr. Pavla Foltynová, Ph.D.

Anotace

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.

Návaznosti

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

MUNI/G/1002/2021, interní kód MU

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

Investor: Masarykova univerzita, Insight into CAIX structure and function and design of selective inhibitors as potential anti-cancer drugs, INTERDISCIPLINARY - Mezioborové výzkumné projekty

Citovat

DAS, NR., Krishnendu BERA, T. SHARMA, AP. TOROPOVA, AA. TOROPOV a PGR. ACHARY. Computational approach for building QSAR models for inhibition of HIF-1A. JOURNAL OF THE INDIAN CHEMICAL SOCIETY. INDIA: ELSEVIER, 2022, roč. 99, č. 10, s. 100687-100695. ISSN 0019-4522. Dostupné z: 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 a PGR. ACHARY. Computational approach for building QSAR models for inhibition of HIF-1A. \textit{JOURNAL OF THE INDIAN CHEMICAL SOCIETY}. INDIA: ELSEVIER, 2022, roč.~99, č.~10, s.~100687-100695. ISSN~0019-4522. Dostupné z: https://dx.doi.org/10.1016/j.jics.2022.100687.

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