Results 41 to 50 of about 126,162 (305)

Identification of a Novel Class of Anti-Melanogenic Compounds, (Z)-5-(Substituted benzylidene)-3-phenyl-2-thioxothiazolidin-4-one Derivatives, and Their Reactive Oxygen Species Scavenging Activities

Antioxidants, 2022
The rate-determining role of tyrosinase makes it a critical component in the mechanism that is responsible for melanogenesis. Thirteen (Z)-5-(substituted benzylidene)-3-phenyl-2-thioxothiazolidin-4-one ((Z)-BPTT) analogs were designed based on the ...
Yeongmu Jeong, Sojeong Hong, Hee Jin Jung, Sultan Ullah, YeJi Hwang, Heejeong Choi, Jeongin Ko, Jieun Lee, Pusoon Chun, Hae Young Chung, Hyung Ryong Moon   +10 more
doaj   +1 more source

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. [PDF]

, 2017
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations.
Abagyan, Ruben, Lam, Polo C-H, Totrov, Maxim   +2 more
core   +2 more sources

Molecular Docking Simulations for Macromolecularly Imprinted Polymers [PDF]

Industrial & Engineering Chemistry Research, 2011
Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the crosslinking of organic monomers in the presence of an analyte. This general procedure is now well developed for small molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date.
David R, Kryscio, Yue, Shi, Pengyu, Ren, Nicholas A, Peppas   +3 more
openaire   +2 more sources

Identification of Novel Antimicrobial Compounds Targeting Mycobacterium tuberculosis S-Adenosyl-L-Homocysteine Hydrolase Using Dual Hierarchical In Silico Structure-Based Drug Screening

Molecules
The emergence of multidrug-resistant and extensively drug-resistant Mycobacterium tuberculosis (M. tuberculosis) has become a major medical problem. S-adenosyl-L-homocysteine hydrolase (MtSAHH) was selected as the target protein for the identification of
Hazuki Ito, Kohei Monobe, Saya Okubo, Shunsuke Aoki   +3 more
doaj   +1 more source

Detailed Molecular Interactions between Respiratory Syncytial Virus Fusion Protein and the TLR4/MD-2 Complex In Silico

Viruses, 2022
Molecular interactions between respiratory syncytial virus (RSV) fusion protein (F protein) and the cellular receptor Toll-like receptor 4 (TLR4) and myeloid differentiation factor-2 (MD-2) protein complex are unknown.
Mao Akagawa, Tatsuya Shirai, Mitsuru Sada, Norika Nagasawa, Mayumi Kondo, Makoto Takeda, Koo Nagasawa, Ryusuke Kimura, Kaori Okayama, Yuriko Hayashi, Toshiyuki Sugai, Takeshi Tsugawa, Haruyuki Ishii, Hisashi Kawashima, Kazuhiko Katayama, Akihide Ryo, Hirokazu Kimura   +16 more
doaj   +1 more source

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ [PDF]

, 2017
Nucleophosmin (NPM1) is a multifunctional nucleolar protein implicated in ribogenesis, centrosome duplication, cell cycle control, regulation of DNA repair and apoptotic response to stress stimuli.
Chiarella, S, Di Matteo, A, Di Natale, C, Federici, L., Franceschini, M, Grottesi, A, Marasco, D, Paiardini, A, Rocchio, S, Travaglini-Allocatelli, C, Vitagliano, L   +10 more
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]

, 2018
Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron, Chen, Xi, Fleishman, Sarel J, Glushka, John N, Grant, Oliver C, Leviatan Ben-Arye, Shani, Makeneni, Spandana, Marshanski, Tal, Nivedha, Anita K, Norn, Christoffer, Padler-Karavani, Vered, Woods, Robert J, Yu, Hai   +12 more
core   +2 more sources

The protein flexibility in receptor-ligand docking simulations [PDF]

Journal of Cheminformatics, 2010
Many small-molecule drugs work by binding specifically to a target protein in the cell. It is known for over a century that both the ligand and protein receptor change their conformation in the association process, which is called the induced-fit effect.
openaire   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source