[HTML][HTML] Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data?

D Ramírez, J Caballero - Molecules, 2018 - mdpi.com
Molecular docking is the most frequently used computational method for studying the
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 …

3D-MoRSE descriptors explained

O Devinyak, D Havrylyuk, R Lesyk - Journal of Molecular Graphics and …, 2014 - Elsevier
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 …

Exploration of isoxazole analogs: Synthesis, COX inhibition, anticancer screening, 3D multicellular tumor spheroids, and molecular modeling

M Hawash, S Abdallah, M Abudayyak… - European Journal of …, 2024 - Elsevier
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 …

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 …

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 …

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 …

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 …

Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA

K Mena-Ulecia, W Tiznado, J Caballero - PLoS One, 2015 - journals.plos.org
Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1
(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 …