Results 11 to 20 of about 457,351 (259)

An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

Communications Biology, 2021
Mukherjee, Nandekar and Wade investigate the structural arrangement of the complex between membrane-bound cytochrome P450 1A1 and NADPH-cytochrome P450 reductase.
Goutam Mukherjee, Prajwal P. Nandekar, Rebecca C. Wade   +2 more
doaj   +1 more source

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Nature Communications, 2018
Knowledge of the thermodynamic potential is crucial to characterize the macroscopic state of soft porous crystals. Here, the authors present a generalized thermodynamic approach to construct the Helmholtz free energy and identify the conditions under ...
L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck   +6 more
doaj   +1 more source

Quercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase

Scientific Reports, 2022
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly become a global health pandemic. Among the viral proteins, RNA-dependent RNA polymerase (RdRp) is responsible for viral genome replication and has emerged as one of the most ...
Federico Munafò, Elisa Donati, Nicoletta Brindani, Giuliana Ottonello, Andrea Armirotti, Marco De Vivo   +5 more
doaj   +1 more source

Lipophilicity in Molecular Modeling

Pharmaceutical Research, 1996
The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions.The interest and applications of the MLP in molecular modeling are varied, as illustrated here.The MLP is a major tool to assess the dependence of lipophilicity ...
Testa, Bernard, Carrupt, Pierre-Alain, Gaillard, Patrick, Billois, F., Weber, P.   +4 more
openaire   +3 more sources

Quantitative NMR Interpretation without Reference

Journal of Analytical Methods in Chemistry, 2022
As has been documented numerous times over the years, nuclear magnetic resonance (NMR) experiments are intrinsically quantitative. Still, quantitative NMR methods have not been widely adopted or largely introduced into pharmacopoeias.
Priscila Ivo Rubim de Santana, Joyce Sobreiro Francisco Diz de Almeida, Tanos Celmar Costa França, Jochen Junker   +3 more
doaj   +1 more source

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Nature Communications, 2019
Soft porous crystals hold big promise as functional nanoporous materials due to their stimuli responsive flexibility. Here, molecular dynamics simulations reveal a new type of spatial disorder in mesoscale crystals that helps to understand the size ...
Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck   +2 more
doaj   +1 more source

Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?

Journal of Enzyme Inhibition and Medicinal Chemistry, 2022
Despite a huge effort by the scientific community to determine the animal reservoir of SARS-CoV-2, which led to the identification of several SARS-CoV-2-related viruses both in bats and in pangolins, the origin of SARS-CoV-2 is still not clear. Recently,
Matteo Pavan, Davide Bassani, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source

Molecular modeling

Journal of Pharmacy And Bioallied Sciences, 2009
The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to ...
Aarti Sharma, Himanshu Gupta
openaire   +2 more sources

Translational stem cell therapy: vascularized skin grafts in skin repair and regeneration

Journal of Translational Medicine, 2021
The skin is made up of a plethora of cells arranged in multiple layers with complex and intricate vascular networks, creating a dynamic microenvironment of cells-to-matrix interactions.
Qian Hua Phua, Hua Alexander Han, Boon-Seng Soh   +2 more
doaj   +1 more source

Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

Biomedicines, 2022
Adenosine receptors have been a promising class of targets for the development of new therapies for several diseases. In recent years, a renewed interest in this field has risen, thanks to the implementation of a novel class of agonists that lack the ...
Giovanni Bolcato, Matteo Pavan, Davide Bassani, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source