[HTML][HTML] Ligand-based pharmacophore modeling, virtual screening and molecular docking studies for discovery of potential topoisomerase I inhibitors

S Pal, V Kumar, B Kundu, D Bhattacharya… - Computational and …, 2019 - Elsevier
Camptothecin (CPT), a natural product and its synthetic derivatives exert potent anticancer
activity by selectively targeting DNA Topoisomerase I (Top1) enzyme. CPT and its clinically …

Design, molecular modeling and anticancer evaluation of thieno [2, 3-d] pyrimidine derivatives as inhibitors of topoisomerase II

SA El-Metwally, AK Khalil, WM El-Sayed - Bioorganic Chemistry, 2020 - Elsevier
Abstract Synthesis of 4-(3, 5-dimethyl-1H-pyrazol-1-yl)-5, 6, 7, 8-tetrahydrobenzo [4, 5]
thieno [2, 3-d] pyrimidine 1 and its functionalized reactions as nucleophile with various …

Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and …

F Farouk, AA Elmaaty, A Elkamhawy… - Journal of Enzyme …, 2023 - Taylor & Francis
Abstract Topoisomerase II (TOP-2) is a promising molecular target for cancer therapy.
Numerous antibiotics could interact with biologically relevant macromolecules and provoke …

Synthesis and biological evaluation of pyrazole linked benzothiazole-β-naphthol derivatives as topoisomerase I inhibitors with DNA binding ability

B Nagaraju, J Kovvuri, CG Kumar, SR Routhu… - Bioorganic & medicinal …, 2019 - Elsevier
A series of new pyrazole linked benzothiazole-β-naphthol derivatives were designed and
synthesized using a simple, efficient and ecofriendly route under catalyst-free conditions in …

Synthesis, crystal structure analysis, spectral investigations (NMR, FT-IR, UV), DFT calculations, ADMET studies, molecular docking and anticancer activity of 2-(1 …

S Murugavel, C Ravikumar, G Jaabil… - Journal of Molecular …, 2019 - Elsevier
Previous research studies confirm that molecules containing 1, 2, 3-triazole moiety are
potential anticancer agents which elevates effectiveness and reduces drug resistance …

Novel coumarin-pyrazole carboxamide derivatives as potential topoisomerase II inhibitors: Design, synthesis and antibacterial activity

H Liu, ZL Ren, W Wang, JX Gong, MJ Chu… - European journal of …, 2018 - Elsevier
The identification of novel Topoisomerase II (Topo II) inhibitors is one of the most attractive
directions in the field of bactericide research and development. In our ongoing efforts to …

Computational approaches for drug discovery

S Brogi - Molecules, 2019 - mdpi.com
Computational approaches represent valuable and essential tools in each step of the drug
discovery and development trajectory. Several computational methodologies are suitable to …

Topoisomerase as target for antibacterial and anticancer drug discovery

MK Kathiravan, MM Khilare… - Journal of enzyme …, 2013 - Taylor & Francis
DNA topoisomerases comprise a major aspect of basic cellular biology and are molecular
targets for a variety of drugs like antibiotics, antibacterials and anticancer drugs. They act by …

Design, synthesis and anti-tumor activity of novel benzimidazole-chalcone hybrids as non-intercalative topoisomerase II catalytic inhibitors

W Zhou, W Zhang, Y Peng, ZH Jiang, L Zhang, Z Du - Molecules, 2020 - mdpi.com
Chemical diversification of type II topoisomerase (Topo II) inhibitors remains indispensable
to extend their anti-tumor therapeutic values which are limited by their side effects. Herein …

Recent advances in the development of catalytic inhibitors of human DNA topoisomerase IIα as novel anticancer agents

B Pogorelcnik, A Perdih… - Current medicinal …, 2013 - ingentaconnect.com
DNA topoisomerases comprise an important family of enzymes that catalyse the induction of
topological changes (eg relaxation/supercoiling, catenation/decatenation and …