FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2801621570> ?p ?o ?g. }

• W2801621570 abstract "The identification of lead compounds usually includes a step of chemical diversity generation. Its rationale may be supported by both qualitative (SAR) and quantitative (QSAR) approaches, offering models of the putative ligand-receptor interactions. In both scenarios, our understanding of which interactions functional groups can perform is mostly based on their chemical nature (such as electronegativity, volume, melting point, lipophilicity etc.) instead of their dynamics in aqueous, biological solutions (solvent accessibility, lifetime of hydrogen bonds, solvent structure etc.). As a consequence, it is challenging to predict from 2D structures which functional groups will be able to perform interactions with the target receptor, at which intensity and relative abundance in the biological environment, all of which will contribute to ligand potency and intrinsic activity. With this in mind, the aim of this work is to assess properties of aromatic rings, commonly used for drug design, in aqueous solution through molecular dynamics simulations in order to characterize their chemical features and infer their impact in complexation dynamics. For this, common aromatic and heteroaromatic rings were selected and received new atomic charge set based on the direction and module of the dipole moment from MP2/6-31G* calculations, while other topological terms were taken from GROMOS53A6 force field. Afterwards, liquid physicochemical properties were simulated for a calibration set composed by nearly 40 molecules and compared to their respective experimental data, in order to validate each topology. Based on the reliance of the employed strategy, we expanded the dataset to more than 100 aromatic rings. Properties in aqueous solution such as solvent accessible surface area, H-bonds availability, H-bonds residence time and water structure around heteroatoms were calculated for each ring, creating a database of potential interactions, shedding light on features of drugs in biological solutions, on the structural basis for bioisosterism and on the enthalpic/entropic costs for ligand-receptor complexation dynamics." @default.
• W2801621570 created "2018-05-17" @default.
• W2801621570 creator A5000264971 @default.
• W2801621570 creator A5012548285 @default.
• W2801621570 creator A5017891381 @default.
• W2801621570 creator A5026741733 @default.
• W2801621570 creator A5078393885 @default.
• W2801621570 creator A5086599258 @default.
• W2801621570 date "2018-04-24" @default.
• W2801621570 modified "2023-10-14" @default.
• W2801621570 title "Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities" @default.
• W2801621570 cites W1031578623 @default.
• W2801621570 cites W1573009101 @default.
• W2801621570 cites W1625910593 @default.
• W2801621570 cites W1900982842 @default.
• W2801621570 cites W1964197053 @default.
• W2801621570 cites W1969487950 @default.
• W2801621570 cites W1970577443 @default.
• W2801621570 cites W1975447903 @default.
• W2801621570 cites W1976161355 @default.
• W2801621570 cites W1978009405 @default.
• W2801621570 cites W1981745234 @default.
• W2801621570 cites W1982881694 @default.
• W2801621570 cites W1994179575 @default.
• W2801621570 cites W1995042715 @default.
• W2801621570 cites W1995534977 @default.
• W2801621570 cites W1997125900 @default.
• W2801621570 cites W1998118746 @default.
• W2801621570 cites W2001996470 @default.
• W2801621570 cites W2016111219 @default.
• W2801621570 cites W2016567534 @default.
• W2801621570 cites W2017780822 @default.
• W2801621570 cites W2027154929 @default.
• W2801621570 cites W2028046413 @default.
• W2801621570 cites W2029973510 @default.
• W2801621570 cites W2031390939 @default.
• W2801621570 cites W2031962477 @default.
• W2801621570 cites W2032371840 @default.
• W2801621570 cites W2035266068 @default.
• W2801621570 cites W2035672721 @default.
• W2801621570 cites W2036433845 @default.
• W2801621570 cites W2036927588 @default.
• W2801621570 cites W2041638382 @default.
• W2801621570 cites W2044940178 @default.
• W2801621570 cites W2046802120 @default.
• W2801621570 cites W2051381895 @default.
• W2801621570 cites W2057477511 @default.
• W2801621570 cites W2058938611 @default.
• W2801621570 cites W2059013803 @default.
• W2801621570 cites W2060189458 @default.
• W2801621570 cites W2060531713 @default.
• W2801621570 cites W2062458432 @default.
• W2801621570 cites W2069660906 @default.
• W2801621570 cites W2072256473 @default.
• W2801621570 cites W2081693079 @default.
• W2801621570 cites W2083354933 @default.
• W2801621570 cites W2086632126 @default.
• W2801621570 cites W2097559461 @default.
• W2801621570 cites W2102964261 @default.
• W2801621570 cites W2103299776 @default.
• W2801621570 cites W2107572441 @default.
• W2801621570 cites W2109415161 @default.
• W2801621570 cites W2112411768 @default.
• W2801621570 cites W2121853844 @default.
• W2801621570 cites W2125938217 @default.
• W2801621570 cites W2127522551 @default.
• W2801621570 cites W2128199503 @default.
• W2801621570 cites W2128572087 @default.
• W2801621570 cites W2128824543 @default.
• W2801621570 cites W2132925790 @default.
• W2801621570 cites W2140147048 @default.
• W2801621570 cites W2140239055 @default.
• W2801621570 cites W2141528038 @default.
• W2801621570 cites W2147993766 @default.
• W2801621570 cites W2148103576 @default.
• W2801621570 cites W2155554859 @default.
• W2801621570 cites W2155858732 @default.
• W2801621570 cites W2158548106 @default.
• W2801621570 cites W2160384674 @default.
• W2801621570 cites W2162106505 @default.
• W2801621570 cites W2163430576 @default.
• W2801621570 cites W2165235172 @default.
• W2801621570 cites W2166550586 @default.
• W2801621570 cites W2310460235 @default.
• W2801621570 cites W2316276827 @default.
• W2801621570 cites W2325310505 @default.
• W2801621570 cites W2325631398 @default.
• W2801621570 cites W2415942953 @default.
• W2801621570 cites W2463722425 @default.
• W2801621570 cites W2467309505 @default.
• W2801621570 cites W2475317853 @default.
• W2801621570 cites W2549286116 @default.
• W2801621570 cites W2560623248 @default.
• W2801621570 cites W2576491971 @default.
• W2801621570 cites W2730550714 @default.
• W2801621570 cites W2749017887 @default.
• W2801621570 cites W2756205407 @default.
• W2801621570 cites W2883197357 @default.
• W2801621570 doi "https://doi.org/10.3389/fphar.2018.00395" @default.
• W2801621570 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5928326" @default.

• next