Results 81 to 90 of about 629,692 (340)

PatchDock and SymmDock: servers for rigid and symmetric docking

Nucleic Acids Res., 2005
Here, we describe two freely available web servers for molecular docking. The PatchDock method performs structure prediction of protein–protein and protein–small molecule complexes. The SymmDock method predicts the structure of a homomultimer with cyclic
D. Schneidman-Duhovny, Y. Inbar, R. Nussinov, H. Wolfson   +3 more
semanticscholar   +1 more source

PANoptosis in the pathogenesis of myelodysplastic syndromes

Molecular Oncology, EarlyView.
PANoptosis, a combination of three types of programmed cell death, is mediated by a large protein complex called a PANoptosome. In healthy bone marrow hematopoietic cells, PANoptosis is restricted by inhibitory signaling. In MDS, bone marrow cells become sensitive to the PANoptotic stimuli due to the aberrant inactivation of inhibitory signaling or ...
Rohit Thalla, Jyoti Lamichhane, Cameron Lewis, Peter Breslin, Jiwang Zhang   +4 more
wiley   +1 more source

Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones

Royal Society Open Science
In this study, three pyridine- and four thiophene-containing chalcone derivatives were synthesized via Claisen–Schmidt condensation reaction, where five derivatives were new.
Fahmida Akhter, Sumita Saznin Marufa, S. M. Anyet Ullah Shohag, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman   +6 more
doaj   +1 more source

DOCTORS IN THE DOCK. [PDF]

The Lancet, 1906
n ...
openaire   +2 more sources

Guiding AlphaFold to predict how Munc13‐1 opens Syntaxin‐1

FEBS Open Bio, EarlyView.
The syntaxin‐1 Habc‐domain (orange), linker (pink) and SNARE motif (yellow) form a closed conformation that binds to Munc18‐1 (violet) and is opened by the Munc13‐1 MUN domain (cyan) to form the SNARE complex that triggers neurotransmitter release.
Madhurima Chattopadhyay, Junjie Xu, Josep Rizo   +2 more
wiley   +1 more source

In silico analysis of Triphala-derived polyphenols as inhibitors of TIR–TIR homodimerization in the inflammatory pathway

Frontiers in Bioinformatics
Downstream signaling of the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) pathway is mediated by the adaptor protein myeloid differentiation primary response gene 88 (MyD88).
Durgadevi Rajendran, Nalini Easwaran
doaj   +1 more source

Malformin A1–mediated cytotoxicity in ovarian cancer cells occurs through pyroptosis and autophagy

FEBS Open Bio, EarlyView.
This study investigated the effects of the natural compound Malformin A1 (MA1) on the cytoskeleton that regulates cell proliferation and migration. Disruption of the cytoskeleton can impair these processes and promote cancer cell death. MA1 disrupted cytoskeletal organization, induced DNA damage, inflammation, activated autophagy, and pyroptosis ...
Nada Abdullah Hassan, Ikram A. Burney, Shika Hanif Malgundkar, Siva Ramamoorthy, Ressin Varghese, Mohamed A. Al‐Kindi, Hamad Al Riyami, Shadia Al Bahlani, Sergey Dobretsov, Syed Imran Hassan, Benjamin K. Tsang, Yahya Tamimi   +11 more
wiley   +1 more source

Satellite docking simulation based on HIL hybrid contact model [PDF]

, 2013
This paper briefly presents a hardware-in-the-loop (HIL) docking simulator concept. A critical requirement for the docking simulation of the HIL simulator is that its 6-degree of freedom (DOF) robots have to mimic the dynamic response of two satellites ...
Boge, Toralf, Lampariello, Roberto, Zebenay, Melak, Choukroun, Daniel   +3 more
core  

Ferula communis leaf extract: antioxidant capacity, UHPLC–MS/MS analysis, and in vivo and in silico toxicity investigations

Frontiers in Chemistry
IntroductionFerula communis has demonstrated an abundance of pharmacological and antioxidative qualities.MethodsThis study investigates the antioxidant activity of F. communis leaf aqueous extract, total polyphenol and flavonoid concentrations, and ultra-
Imad Ed-Dahmani, Mohamed El Fadili, Ghizlane Nouioura, Fahd Kandsi, Yassine El Atki, Hatem A. Abuelizz, Raffaele Conte, Fatima Zahra Lafdil, Abdeslam Taleb, Abdelfattah Abdellaoui, Mustapha Taleb   +10 more
doaj   +1 more source

Structural studies and functional engineering of NanX: an anhydro‐sialic acid transporter from Escherichia coli

FEBS Open Bio, EarlyView.
Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty, Kelsi R. Hall, Zachary D. Tillett, Liam S. Turk, James S. Davies, Michael J. Currie, Hamish G. Brown, Sepideh Valimehr, Peter D. Mace, Andrew E. Whitten, Santosh Panjikar, Eric Hanssen, Rachel A. North, Renwick C.J. Dobson   +13 more
wiley   +1 more source