Synthesis, molecular modeling investigation, molecular dynamic and ADME prediction of some novel Mannich bases derived from 1, 2, 4-triazole, and assessment of …

S Manap, H Medetalibeyoğlu, A Kılıç… - Journal of …, 2023 - Taylor & Francis
A series of biologically active novel Mannich bases containing with a 1 H-1, 2, 4-triazole-5-
one ring were developed to evaluate the cytotoxic activity. For this purpose, the synthesized …

[HTML][HTML] Synthesis of functionalized aminopyrazole and pyrazolopyrimidine derivatives: Molecular modeling and docking as anticancer agents

A Hossan, M Aljohani, AF Alrefaei, K Althumayri… - Arabian Journal of …, 2023 - Elsevier
Three new functionalized 4-aminopyrazole derivatives were synthesized and cyclized with
phenyl isothiocyanate to yield the corresponding three pyrazolo [4, 3-d] pyrimidine …

In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches

TS Chitre, PV Hirode, DK Lokwani… - Journal of …, 2023 - Taylor & Francis
Abstract Targeting Hec1/Nek2 is considered as crucial target for cancer treatment due to its
significant role in cell proliferation. In pursuit of this, a series of twenty-five 2-aminothiazoles …

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

RO Oyewole, AK Oyebamiji, B Semire - Heliyon, 2020 - cell.com
Abstracts This work used quantum chemical method via DFT to calculate molecular
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …

Theoretical study of azetidine derivative by quantum chemical methods, molecular docking and molecular dynamic simulations

P Sinha, AK Yadav - ChemistrySelect, 2023 - Wiley Online Library
Azetidine substituent group has a wide range of application in organic chemistry and
medical field. In this study, a novel azetidine derivative and its reaction mechanism has been …

Theoretical drug design, molecular docking and ADME study of new 1, 3, 4-oxadiazole derivatives: Promising anticancer agents against both breast and lung cancers

YA F Ghazi, MF Mahdi, AH Dawood - Egyptian Journal of Chemistry, 2021 - journals.ekb.eg
Molecular docking simulation of seven (7) compounds of 2, 5-Disubstituted-1, 3, 4-
Oxadiazole was carried out so as to evaluate their theoretical binding affinities, targeting …

A review of synthetic strategy, SAR, docking, simulation studies, and mechanism of action of isoxazole derivatives as anticancer agents

GC Arya, M Khalid, S Mehla… - Journal of Biomolecular …, 2024 - Taylor & Francis
Breast cancer (BC) is a global health concern and the leading cause of cancerous death
among women across the world, BC has been characterized by fresh lump in the breast or …

A biochemistry‐oriented drug design: synthesis, anticancer activity, enzymes inhibition, molecular docking studies of novel 1, 2, 4-triazole derivatives

K Yuriy, G Kusdemir, P Volodymyr… - Journal of …, 2024 - Taylor & Francis
In this study, we researched the reactions of 5-(5-bromofuran-2-yl)-4-methyl-1, 2, 4-triazole-3-
thiol and 5-thiophene-(3-ylmethyl)-4R-1, 2, 4-triazole-3-thiols with some halogen-containing …

Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1, 3, 4-oxadiazole linked benzimidazoles as anticancer agents and …

U Acar Çevik, I Celik, A Işık, I Ahmad… - Journal of …, 2023 - Taylor & Francis
Breast cancer is the most frequent female cancer and second cause of cancer-related
deaths among women around the world. Two thirds of breast cancer patients have hormone …

Synthesis, Anticancer Activity and Molecular Docking Studies of Novel N-Mannich Bases of 1,3,4-Oxadiazole Based on 4,6-Dimethylpyridine Scaffold

M Strzelecka, T Glomb, M Drąg-Zalesińska… - International Journal of …, 2022 - mdpi.com
Cancer is one of the greatest challenges in modern medicine today. Difficult and long-term
treatment, the many side effects of the drugs used and the growing resistance to treatment of …