Results 91 to 100 of about 12,606 (263)

Low-cost quantum mechanical descriptors for data efficient skin sensitization QSAR models

Current Research in Toxicology
Quantitative Structure Activity Relationship modelling methodologies need to incorporate relevant mechanistic information to have high predictive performance and validity.
Davy Guan, Raymond Lui, Slade T. Matthews   +2 more
doaj   +1 more source

Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

Scientific Reports, 2017
As machine learning/artificial intelligence algorithms are defeating chess masters and, most recently, GO champions, there is interest – and hope – that they will prove equally useful in assisting chemists in predicting outcomes of organic reactions ...
G. Skoraczyński, P. Dittwald, B. Miasojedow, S. Szymkuć, E. P. Gajewska, B. A. Grzybowski, A. Gambin   +6 more
doaj   +1 more source

DNA ligase LigE increases bacterial transformation with damaged extracellular DNA

FEBS Letters, EarlyView.
The DNA ligase LigE from the naturally competent Gram‐negative bacterium Neisseria gonorrhoaea increases transformation with cut extracellular DNA. This process is ATP‐dependent and relies on the catalytic activity of LigE; it also requires that LigE contains an intact periplasmic localisation sequence, indicating that ligE functions in the periplasm ...
Jolyn Pan, Avi Singh, Shrawani Weralupe Gamladdalage, Joanna Hicks, Adele Williamson   +4 more
wiley   +1 more source

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Journal of Chemistry, 2018
This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
doaj   +1 more source

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation. [PDF]

Molecules, 2021
Uppar V, Chandrashekharappa S, Shivamallu C, P S, Kollur SP, Ortega-Castro J, Frau J, Flores-Holguín N, Basarikatti AI, Chougala M, Mohan M M, Banuprakash G, Jayadev, Venugopala KN, Nandeshwarappa BP, Veerapur R, Al-Kheraif AA, Elgorban AM, Syed A, Mudnakudu-Nagaraju KK, Padmashali B, Glossman-Mitnik D.   +21 more
europepmc   +1 more source

Going viral − Virus‐targeting nanobodies for research, diagnostics and therapy

FEBS Letters, EarlyView.
The increasing prevalence of viral diseases represents a major threat for global human health. Nanobodies, small binding fragments derived from camelid heavy‐chain antibodies, offer versatile tools for viral research, diagnostics, and antiviral therapy.
Domenic Ebert, Ulrich Rothbauer
wiley   +1 more source

Unlocking the potential of cell‐permeable nanobodies for intracellular applications

FEBS Letters, EarlyView.
This review outlines current strategies for delivery of nanobodies into cells and highlights recent examples of functional applications. By addressing and manipulating intracellular targets, these molecules hold great potential for treating cancer, respiratory diseases and neurological disorders, making this a vibrant area of research in the biomedical
Mariona Gené‐Verdés, Luise Franz, Christian P.R. Hackenberger   +2 more
wiley   +1 more source

Tumour–host interactions in Drosophila: mechanisms in the tumour micro‐ and macroenvironment

Molecular Oncology, EarlyView.
This review examines how tumour–host crosstalk takes place at multiple levels of biological organisation, from local cell competition and immune crosstalk to organism‐wide metabolic and physiological collapse. Here, we integrate findings from Drosophila melanogaster studies that reveal conserved mechanisms through which tumours hijack host systems to ...
José Teles‐Reis, Tor Erik Rusten
wiley   +1 more source

Antioxidant components of the three different varieties of Indonesian ginger essential oil: In vitro and computational studies

Food Chemistry Advances
Differences in antioxidant activity and the components that contribute to this activity in the essential oil (EO) of three varieties of Indonesian ginger were studied.
Badrunanto, Wulan Tri Wahyuni, Muhammad Farid, Irmanida Batubara, Kosei Yamauchi   +4 more
doaj   +1 more source

Hijacking emergency granulopoiesis: Neutrophil ontogeny and reprogramming in cancer

Molecular Oncology, EarlyView.
Neutrophils are highly plastic innate immune cells; their functions in cancer extend beyond the tumour microenvironment. This Review summarises current understanding of neutrophil maturation and heterogeneity and highlights tumour‐induced granulopoiesis as a systemic programme that expands immature, immunosuppressive neutrophils via tumour‐derived ...
Gabriela Marinescu, Yi Feng
wiley   +1 more source