Molecular-level strategic goals and repressors in Leishmaniasis–Integrated data to accelerate target-based heterocyclic scaffolds

M Abirami, BK Kumar, S Dey, S Johri… - European Journal of …, 2023 - Elsevier
Leishmaniasis is a complex of neglected tropical diseases caused by various species of
leishmanial parasites that primarily affect the world's poorest people. A limited number of …

Design, synthesis, and bioactivity of novel ester-substituted cyclohexenone derivatives as safeners

BW Ye, LX Zhao, ZW Wang, J Shi… - Journal of Agricultural …, 2023 - ACS Publications
Tembotrione, a 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitor, has been widely
used in many types of plants. Tembotrione has been reported for its likelihood of causing …

[HTML][HTML] Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2 Spike Protein: An Integrative in-silico Approach

V Umashankar, SH Deshpande, HV Hegde… - Frontiers in …, 2021 - frontiersin.org
SARS-CoV-2 infection across the world has led to immense turbulence in the treatment
modality, thus demanding a swift drug discovery process. Spike protein of SARS-CoV-2 …

Integrated computational modeling and in-silico validation of flavonoids-Alliuocide G and Alliuocide A as therapeutic agents for their multi-target potential …

N Shafiq, M Arshad, A Ali, F Rida, M Mohany… - South African Journal of …, 2024 - Elsevier
Alliuocide class of compounds belong to flavonoids and were isolated from Allium cepa.
Alliuocide are the key phytoconstituents of Allium cepa having biological activities like …

Natural chemical entities from Arisaema genus might be a promising break-through against Japanese encephalitis virus infection: a molecular docking and dynamics …

V Navyashree, K Kant, A Kumar - Journal of Biomolecular …, 2021 - Taylor & Francis
Japanese encephalitis virus (JEV) infection affects millions of population worldwide whose
incidence is increasing year by year and currently, no specific drugs are available for its …

[HTML][HTML] Inhibitory effect of ursolic acid on the migration and invasion of doxorubicin-resistant breast cancer

L Zong, G Cheng, J Zhao, X Zhuang, Z Zheng, Z Liu… - Molecules, 2022 - mdpi.com
The cause of death in most breast cancer patients is disease metastasis and the occurrence
of multidrug resistance (MDR). Ornithine decarboxylase (ODC), which is involved into …

[HTML][HTML] Based on the virtual screening of multiple pharmacophores, docking and molecular dynamics simulation approaches toward the discovery of novel HPPD …

Y Fu, T Ye, YX Liu, J Wang, F Ye - International Journal of Molecular …, 2020 - mdpi.com
4-Hydroxyphenylpyruvate dioxygenase (HPPD) is an iron-dependent non-heme oxygenase
involved in the catabolic pathway of tyrosine, which is an important enzyme in the …

Pharmacophore Modeling, 3D QSAR, Molecular Dynamics Studies and Virtual Screening on Pyrazolopyrimidines as anti-Breast Cancer Agents

JP James, V Devaraji, P Sasidharan… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Various targets, such as estrogen receptor (ER), mammalian target ofrapamycin (mTOR),
epidermal growth factor receptor (EGFR), androgen receptor (AR) andpoly adenosine …

Discovery of novel HPPD inhibitors based on a combination strategy of pharmacophore, consensus docking and molecular dynamics

JY Wang, LX Zhao, J Shi, S Gao, F Ye, Y Fu - Journal of Molecular Liquids, 2022 - Elsevier
Hydroxyphenylpyruvate dioxygenase (HPPD), an Fe (II)/Co (II)-dependent non-heme
oxygenase, is a vital enzyme in the tyrosine catabolic pathway and has been proved to be a …

The structure-based virtual screening of non-benzofuran inhibitors against M. tuberculosis Pks13-TE for anti-tuberculosis phenotypic discovery

G Zhao, X Tian, J Wang, M Cheng, T Zhang… - New Journal of …, 2021 - pubs.rsc.org
Tuberculosis is the most infectious disease worldwide, primarily because of its increasing
resistance to first-line anti-TB drugs. Therefore, development of new drugs with novel …