Matches in SemOpenAlex for { <https://semopenalex.org/work/W4301603208> ?p ?o ?g. }
- W4301603208 abstract "Hexachlorocyclohexanes (HCHs) have been widely explored as biological compounds during the last century. However, most of them were banned due to their potential toxicity in humans, animals, and the environment. Revisiting HCHs to explore their biological activity while improving key features is valuable and may lead to a new class of pesticides that utilizes the biological response of HCHs without their toxic characteristics. In this sense, the fluorine atom can be a possible alternative since a large number of therapeutics and agrochemicals have been developed with this halogen in their structure. We have evaluated herein the conformational behavior of HCHs and their bioisosteric fluorinated compounds, namely, hexafluorocyclohexanes (HFHs), through quantum-chemical calculations. We also explored the potential of the HCH and HFH isomers as biological compounds by docking them inside three possible targets. It was demonstrated that HCH and HFH have similar ligand-protein interactions with three pockets: the picrotoxin and barbiturate sites of the GABAA receptor and the ryanodine receptor. The results support HFHs as possible alternatives for HCHs since the replacement of Cl with F does not forfeit the main ligand-protein interactions. Finally, we demonstrated that HFHs have a lower log P than HCHs by almost two logarithmic units. This result highlights the role of fluorine in distribution and bioaccumulation." @default.
- W4301603208 created "2022-10-05" @default.
- W4301603208 creator A5038236965 @default.
- W4301603208 creator A5057192595 @default.
- W4301603208 date "2022-11-22" @default.
- W4301603208 modified "2023-10-14" @default.
- W4301603208 title "Theoretical Exploitation of 1,2,3,4,5,6‐Hexachloro‐ and 1,2,3,4,5,6‐Hexafluorocyclohexane Isomers as Biologically Active Compounds" @default.
- W4301603208 cites W1168948306 @default.
- W4301603208 cites W1549700459 @default.
- W4301603208 cites W1585414188 @default.
- W4301603208 cites W1965987372 @default.
- W4301603208 cites W1971275758 @default.
- W4301603208 cites W1973214372 @default.
- W4301603208 cites W1976678438 @default.
- W4301603208 cites W1980166477 @default.
- W4301603208 cites W1980201371 @default.
- W4301603208 cites W1981794056 @default.
- W4301603208 cites W1984918014 @default.
- W4301603208 cites W1993195042 @default.
- W4301603208 cites W1997151511 @default.
- W4301603208 cites W2002051220 @default.
- W4301603208 cites W2004971732 @default.
- W4301603208 cites W2011215428 @default.
- W4301603208 cites W2011283231 @default.
- W4301603208 cites W2021393605 @default.
- W4301603208 cites W2023271753 @default.
- W4301603208 cites W2023822082 @default.
- W4301603208 cites W2025458374 @default.
- W4301603208 cites W2026355146 @default.
- W4301603208 cites W2032678866 @default.
- W4301603208 cites W2037223803 @default.
- W4301603208 cites W2037993679 @default.
- W4301603208 cites W2038723277 @default.
- W4301603208 cites W2039651670 @default.
- W4301603208 cites W2041061005 @default.
- W4301603208 cites W2048577460 @default.
- W4301603208 cites W20488710 @default.
- W4301603208 cites W2049996223 @default.
- W4301603208 cites W2052535683 @default.
- W4301603208 cites W2052751814 @default.
- W4301603208 cites W2056649399 @default.
- W4301603208 cites W2057079443 @default.
- W4301603208 cites W2059151919 @default.
- W4301603208 cites W2059405551 @default.
- W4301603208 cites W2063498224 @default.
- W4301603208 cites W2072303293 @default.
- W4301603208 cites W2076484978 @default.
- W4301603208 cites W2078527697 @default.
- W4301603208 cites W2079502663 @default.
- W4301603208 cites W2079953901 @default.
- W4301603208 cites W2082886132 @default.
- W4301603208 cites W2084241298 @default.
- W4301603208 cites W2086957099 @default.
- W4301603208 cites W2087137208 @default.
- W4301603208 cites W2090619594 @default.
- W4301603208 cites W2099755574 @default.
- W4301603208 cites W2102377211 @default.
- W4301603208 cites W2119001485 @default.
- W4301603208 cites W2119322855 @default.
- W4301603208 cites W2138450406 @default.
- W4301603208 cites W2141294465 @default.
- W4301603208 cites W2151334055 @default.
- W4301603208 cites W2156030765 @default.
- W4301603208 cites W2163905682 @default.
- W4301603208 cites W2164415338 @default.
- W4301603208 cites W2275353806 @default.
- W4301603208 cites W2313674844 @default.
- W4301603208 cites W2343847023 @default.
- W4301603208 cites W2346376239 @default.
- W4301603208 cites W2495203651 @default.
- W4301603208 cites W2621131776 @default.
- W4301603208 cites W2737979362 @default.
- W4301603208 cites W2744291776 @default.
- W4301603208 cites W2757568157 @default.
- W4301603208 cites W2850305266 @default.
- W4301603208 cites W2887694472 @default.
- W4301603208 cites W2903564464 @default.
- W4301603208 cites W2913037494 @default.
- W4301603208 cites W2987010403 @default.
- W4301603208 cites W3027107281 @default.
- W4301603208 cites W3082691473 @default.
- W4301603208 cites W3150728816 @default.
- W4301603208 cites W3157530349 @default.
- W4301603208 cites W4211080520 @default.
- W4301603208 cites W4236213427 @default.
- W4301603208 cites W4239547011 @default.
- W4301603208 doi "https://doi.org/10.1002/cphc.202200450" @default.
- W4301603208 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36197010" @default.
- W4301603208 hasPublicationYear "2022" @default.
- W4301603208 type Work @default.
- W4301603208 citedByCount "0" @default.
- W4301603208 crossrefType "journal-article" @default.
- W4301603208 hasAuthorship W4301603208A5038236965 @default.
- W4301603208 hasAuthorship W4301603208A5057192595 @default.
- W4301603208 hasConcept C107872376 @default.
- W4301603208 hasConcept C116569031 @default.
- W4301603208 hasConcept C147597530 @default.
- W4301603208 hasConcept C170493617 @default.
- W4301603208 hasConcept C178790620 @default.
- W4301603208 hasConcept C185592680 @default.