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Molecular docking, 3D-QSAR, and molecular dynamics simulations of thieno[3,2-b]pyrrole derivatives against anticancer targets of KDM1A/LSD1.
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TLDR
A molecular modeling study on a set of 43 thieno[3,2-b]pyrrole competitive inhibitors of LSD1 using three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics simulations indicated the good predictive power and statistical reliability of this model.Abstract:
Lysine-specific demethylase 1 (LSD1) is a histone-modifying enzyme, which has been proposed as a promising target for anticancer drug development. Extensive research on LSD1 inhibitors has been per...read more
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Identification of potential inhibitors against SARS-CoV-2 by targeting proteins responsible for envelope formation and virion assembly using docking based virtual screening, and pharmacokinetics approaches.
TL;DR: Rutin, a bioflavonoid and the antibiotic, doxycycline, is identified as the most potent inhibitor of SARS-CoV-2 envelope protein, which is a essential role in the assembly and formation of the infectious virion particles.
Journal ArticleDOI
Therapeutic potential of pyrrole and pyrrolidine analogs: an update
TL;DR: The chemistry of nitrogen-containing heterocyclic compound pyrrole and pyrrolidine has been a versatile field of study for a long time for its diverse biological and medicinal importance as mentioned in this paper .
Journal ArticleDOI
Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis
TL;DR: In this article, the authors aimed at the receipt binding domain of S protein and ACE-2 receptor as promising drug targets against SARS-CoV-2 Flavonoids with anti-viral properties were taken as ligand for molecular docking Selected flavonoids showed extremely good pharmacokinetics properties with good absorption, solubility, metabolism, excretion, distribution, bioavailability and minimal toxicity.
Journal ArticleDOI
Recent progress on cheminformatics approaches to epigenetic drug discovery.
Zoe L Sessions,Norberto Sánchez-Cruz,Fernando D. Prieto-Martínez,Vinicius M. Alves,Hudson P. Santos,Eugene N. Muratov,Alexander Tropsha,José L. Medina-Franco +7 more
TL;DR: The advances in computational approaches to drug discovery of small molecules with epigenetic modulation profiles are reviewed, the current chemogenomics data available for epigenetics targets are summarized, and a perspective on the greater utility of biomedical knowledge mining as a means to advance the epigenetic drug discovery is provided.
Journal ArticleDOI
Evaluation of potential drugs against leishmaniasis targeting catalytic subunit of Leishmania donovani nuclear DNA primase using ligand based virtual screening, docking and molecular dynamics approaches.
TL;DR: This study aimed Ld-PriS for the first time as a prospective target for the application of drug against Leishmania parasite and showed very poor binding affinity toward the catalytic subunit of human primase indicating their safety toward the host normal replication mechanism.
References
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Journal ArticleDOI
ZY0511, a novel, potent and selective LSD1 inhibitor, exhibits anticancer activity against solid tumors via the DDIT4/mTOR pathway.
Yan Li,Lei Tao,Zeping Zuo,Yang Zhou,Xinying Qian,Yiyun Lin,Hui Jie,Chunqi Liu,Zhuoling Li,Huaqin Zhang,Hu Zhang,Xiaobo Cen,Shengyong Yang,Yinglan Zhao +13 more
TL;DR: ZY0511 showed therapeutic potential for solid tumors, the induction of DDIT4 may be used as a predictive biomarker of LSD1 inhibitors, and mTORC1 activity was correlated with the sensitivity of human cancer cells to chemotherapy.
Journal ArticleDOI
In silico design of human IMPDH inhibitors using pharmacophore mapping and molecular docking approaches.
TL;DR: This study finds two hits that match well the optimal pharmacophore features used in this investigation, and it is found that they form interactions with key residues of IMPDH.
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Design, synthesis and biological evaluation of curcumin analogues as novel LSD1 inhibitors
Jiming Wang,Xiangyu Zhang,Jiangkun Yan,Wei Li,Qinwen Jiang,Xinran Wang,Dongmei Zhao,Maosheng Cheng +7 more
TL;DR: It is suggested that compounds WA20 and WB07 are the first curcumin analogue-based LSD1 inhibitor with remarkable A549 suppressive activity, providing a novel scaffold for the development of LSD1 inhibitors.
Journal ArticleDOI
Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations
TL;DR: This study provided a valuable insight for further research work on the recognition of potent PPAT inhibitors and three-dimensional qualitative structure-activity relationship (3D-QSAR) and molecular dynamic simulations to reveal the structural determinants for their bioactivities.
Journal ArticleDOI
Molecular dynamics simulation integrating the inhibition kinetics of hydroxysafflor yellow A on α-glucosidase
TL;DR: Insight is provided into the inhibition of α-glucosidase and the accompanying structural changes by HSYA and its potential as a natural antioxidant, which is a potential agent for treating α- glucosIDase-associated type-2 diabetes.