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[HTML][HTML] Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data?
Molecular docking is the most frequently used computational method for studying the
interactions between organic molecules and biological macromolecules. In this context …
interactions between organic molecules and biological macromolecules. In this context …
A review on branched-chain amino acid aminotransferase (BCAT) inhibitors: Current status, challenges and perspectives
X Zhang, X Zhu, Y Li, Y Li, W Luo… - Current Medicinal …, 2025 - benthamdirect.com
Branched-chain amino acids (BCAAs) are essential amino acids for humans and play an
indispensable role in many physiological and pathological processes. Branched-chain …
indispensable role in many physiological and pathological processes. Branched-chain …
3D-MoRSE descriptors explained
Abstract 3D-MoRSE is a very flexible 3D structure encoding framework for chemoinformatics
and QSAR purposes due to the range of scattering parameter values and variety of …
and QSAR purposes due to the range of scattering parameter values and variety of …
Exploration of isoxazole analogs: Synthesis, COX inhibition, anticancer screening, 3D multicellular tumor spheroids, and molecular modeling
In this study, a new series of Isoxazole-carboxamide derivatives were synthesized and
characterized via HRMS, 1 H-, 13 C APT-NMR, and MicroED. The findings revealed that …
characterized via HRMS, 1 H-, 13 C APT-NMR, and MicroED. The findings revealed that …
Novel camphor sulfonohydrazide and sulfonamide derivatives as potential succinate dehydrogenase inhibitors against phytopathogenic fungi/oomycetes
Z Yang, X Sun, D **, Y Qiu, L Chen… - Journal of Agricultural …, 2022 - ACS Publications
To discover novel fungicidal agrochemicals for treating wheat scab, 39 novel camphor
sulfonohydrazide/sulfonamide derivatives 4a–4t and 6a–6s were designed and synthesized …
sulfonohydrazide/sulfonamide derivatives 4a–4t and 6a–6s were designed and synthesized …
Inhibition of BCAT1-mediated cytosolic leucine metabolism regulates Th17 responses via the mTORC1-HIF1α pathway
YJ Kang, W Song, SJ Lee, SA Choi, S Chae… - … & Molecular Medicine, 2024 - nature.com
Branched-chain amino acids (BCAAs), particularly leucine, are indispensable AAs for
immune regulation through metabolic rewiring. However, the molecular mechanism …
immune regulation through metabolic rewiring. However, the molecular mechanism …
Targeted inhibition of branched-chain amino acid metabolism drives apoptosis of glioblastoma by facilitating ubiquitin degradation of Mfn2 and oxidative stress
Z Lu, GF Sun, KY He, Z Zhang, XH Han, XH Qu… - … et Biophysica Acta (BBA …, 2024 - Elsevier
Glioblastoma is one of the most challenging malignancies with high aggressiveness and
invasiveness and its development and progression of glioblastoma highly depends on …
invasiveness and its development and progression of glioblastoma highly depends on …
Fueling the fight against cancer: Exploring the impact of branched-chain amino acid catalyzation on cancer and cancer immune microenvironment
Q Ma, H Li, Z Song, Z Deng, W Huang, Q Liu - Metabolism, 2024 - Elsevier
Metabolism of Branched-chain amino acids (BCAAs) is essential for the nutrient necessities
in mammals. Catalytic enzymes serve to direct the whole-body BCAAs oxidation which …
in mammals. Catalytic enzymes serve to direct the whole-body BCAAs oxidation which …
Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA
Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1
(such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as …
(such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as …
[MerDABCO-SO3H] Cl catalyzed synthesis, antimicrobial and antioxidant evaluation and molecular docking study of pyrazolopyranopyrimidines
P Patil, A Yadav, L Bavkar, BN Nippu… - Journal of Molecular …, 2021 - Elsevier
Abstract Sulfonic acid functionalized 1, 4-diazabicyclo [2.2. 2] octane supported on Merrifield
resin,[MerDABCO-SO 3 H] Cl catalyst was prepared and explored in one-pot four …
resin,[MerDABCO-SO 3 H] Cl catalyst was prepared and explored in one-pot four …