Results 141 to 150 of about 452,634 (352)

Influence of Benincasa hispida Peel Extracts on Antioxidant and Anti-Aging Activities, including Molecular Docking Simulation. [PDF]

Foods, 2023
Phumat P, Chaichit S, Potprommanee S, Preedalikit W, Sainakham M, Poomanee W, Chaiyana W, Kiattisin K.   +7 more
europepmc   +1 more source

Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites. [PDF]

, 2018
Voltage-gated sodium (NaV) channels are important targets of general anesthetics, including the intravenous anesthetic propofol. Electrophysiology studies on the prokaryotic NaV channel NaChBac have demonstrated that propofol promotes channel activation ...
Bondarenko, Vasyl, Carnevale, Vincenzo, Covarrubias, Manuel, Dailey, William P., Eckenhoff, Roderic G., Granata, Daniele, Klein, Michael L., Tang, Pei, Wang, Yali, Wells, Marta M., Woll, Kellie, Xu, Yan, Yang, Elaine   +12 more
core   +1 more source

Glycolysis‐Derived Lactate Induces ACSL4 Expression and Lactylation to Activate Ferroptosis during Intervertebral Disc Degeneration

Advanced Science, EarlyView.
Glycolysis‐derived lactate activates nucleus pulposus cell ferroptosis via Histon H3K18la‐mediated ACSL4 transcription and ACSL4 lactylation and aggravate intervertebral disc degeneration. Inhibiting glycolysis via gene silencing or chemical intervention reduces the production of lactate and ameliorates ferroptosis activation and nucleus pulposus ...
Kaiqiang Sun, Yangyang Shi, Chen Yan, Shunmin Wang, Linhui Han, Fudong Li, Ximing Xu, Yuan Wang, Jingchuan Sun, Zijian Kang, Jiangang Shi   +10 more
wiley   +1 more source

Molecular insights into the inhibition of angiotensin-converting enzyme 1 by hemopressin peptides

Scientific Reports
Inhibiting angiotensin-converting enzyme 1 (ACE1) is a key strategy for managing hypertension as it prevents the formation of angiotensin II, a potent vasoconstrictor. Given the adverse effects associated with synthetic inhibitors, there is an increasing
Priya Antony, Bincy Baby, Aaesha Rahma, Shamaa Abdul Samad, Yusra Al Dhaheri, Ranjit Vijayan   +5 more
doaj   +1 more source

Discovery, Herbicidal Activity and Biosynthesis of a Novel Natural Tetramic Acid from Alternaria Species

Advanced Science, EarlyView.
The biosynthetic mechanism of novel natural tetramic acid S‐TeA in Alternaria alternata is elucidated. Threonine acts as a precursor for 2‐amino‐3‐methylhexanoic acid (AMHA) synthesis via eight key enzymes from the branched‐chain amino acid biosynthetic pathway in the mitochondrion, wherein three unique enzymes (IPMS, IPMDH, and ISMD) play critical ...
He Wang, Yanjing Guo, Qing Liu, Jing Zhang, Qianlong Zhang, Mingying Yang, Qizhen Chen, Sheng Qiang, Bernal E. Valverde, Shiguo Chen   +9 more
wiley   +1 more source

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
doaj   +1 more source

Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations [PDF]

, 2009
Jacopo Sgrignani, Claudia Bonaccini, Giovanni Grazioso, Maurizio Chioccioli, Andrea Cavalli, Paola Gratteri   +5 more
openalex   +1 more source

Tanshinone-I for the treatment of uterine fibroids: Molecular docking, simulation, and density functional theory investigations. [PDF]

Saudi Pharm J, 2023
Tiwari A, Tiwari V, Sharma A, Singh D, Singh Rawat M, Virmani T, Virmani R, Kumar G, Kumar M, Alhalmi A, Noman OM, Mothana RA, Alali M.   +12 more
europepmc   +1 more source

One‐Pot Synthesis of Chiral Succinate Dehydrogenase Inhibitors and Antifungal Activity Studies

Advanced Science, EarlyView.
This work describes an efficient synthetic method for chiral succinate dehydrogenase inhibitors, showcasing their potent and broad‐spectrum antifungal properties. Notably, substantial differences in biological activity between the enantiomers have been observed, underscoring the pivotal role of stereochemistry in the development of fungicides ...
Donghua Du, Yu Chen, Chengbing Yang, Zheng Jin, Huailong Teng   +4 more
wiley   +1 more source

Accelerating Drug Discovery in AutoDock-GPU with Tensor Cores [PDF]

arXiv
In drug discovery, molecular docking aims at characterizing the binding of a drug-like molecule to a macromolecule. AutoDock-GPU, a state-of-the-art docking software, estimates the geometrical conformation of a docked ligand-protein complex by minimizing a scoring function.
arxiv