Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912167200> ?p ?o ?g. }
- W2912167200 endingPage "4839" @default.
- W2912167200 startingPage "4825" @default.
- W2912167200 abstract "Acetylcholinesterase (AChE) enzyme and myeloid differentiation 2 protein (MD2) are two critical proteins involved in Alzheimer’s disease (AD). Since the nature of the active site of AChE and the binding pocket of MD2 are similar, some ligands can inhibit both of them appropriately. Oxidative stress has also been known as an important cause of AD. Designing an effective common inhibitor with antioxidant activity to inhibit AChE and MD2 proteins is the main goal of this work. In this regard, we used tacrine molecule with a high ligand efficiency (LE) and dehydrozingerone (DHZ) with anti-inflammatory, antioxidant and anti-Alzheimer activities. Some modifications on DHZ structure can increase its antioxidant activity. So, tacrine molecule was combined with modified DHZ to present a new multi-target-directed ligand (MTDL). The ability of the designed ligand to inhibit AChE and MD2 proteins was confirmed by molecular docking, molecular dynamics (MD) simulation, and binding-free energy calculations. Therefore, the designed ligand can target two proteins involved in AD. It can also act as a potent antioxidant. In general, three important causative agents of AD are targeted by the designed ligand. Moreover, the inhibition of MD2, as the main source of oxidative stress, significantly reduces the production of free radicals." @default.
- W2912167200 created "2019-02-21" @default.
- W2912167200 creator A5054264371 @default.
- W2912167200 creator A5063711342 @default.
- W2912167200 creator A5088462152 @default.
- W2912167200 creator A5090328237 @default.
- W2912167200 date "2019-01-28" @default.
- W2912167200 modified "2023-10-14" @default.
- W2912167200 title "Computational approach to suggest a new multi-target-directed ligand as a potential medication for Alzheimer’s disease" @default.
- W2912167200 cites W1418227753 @default.
- W2912167200 cites W1453634195 @default.
- W2912167200 cites W1502239384 @default.
- W2912167200 cites W1526007128 @default.
- W2912167200 cites W1548440850 @default.
- W2912167200 cites W1895244014 @default.
- W2912167200 cites W1963775403 @default.
- W2912167200 cites W1965300654 @default.
- W2912167200 cites W1970347605 @default.
- W2912167200 cites W1975580333 @default.
- W2912167200 cites W1976950210 @default.
- W2912167200 cites W1979096813 @default.
- W2912167200 cites W1981775239 @default.
- W2912167200 cites W1987712541 @default.
- W2912167200 cites W1991892529 @default.
- W2912167200 cites W1994067502 @default.
- W2912167200 cites W1998540108 @default.
- W2912167200 cites W1998596454 @default.
- W2912167200 cites W1998616690 @default.
- W2912167200 cites W1998645872 @default.
- W2912167200 cites W2000279187 @default.
- W2912167200 cites W2001591118 @default.
- W2912167200 cites W2003109394 @default.
- W2912167200 cites W2006961468 @default.
- W2912167200 cites W2008708467 @default.
- W2912167200 cites W2008729611 @default.
- W2912167200 cites W2009034382 @default.
- W2912167200 cites W2010656465 @default.
- W2912167200 cites W2014886338 @default.
- W2912167200 cites W2019241564 @default.
- W2912167200 cites W2022950330 @default.
- W2912167200 cites W2023990659 @default.
- W2912167200 cites W2025863605 @default.
- W2912167200 cites W2028733293 @default.
- W2912167200 cites W2032168646 @default.
- W2912167200 cites W2033356866 @default.
- W2912167200 cites W2033426620 @default.
- W2912167200 cites W2034181581 @default.
- W2912167200 cites W2039425860 @default.
- W2912167200 cites W2044869340 @default.
- W2912167200 cites W2045683699 @default.
- W2912167200 cites W2049192526 @default.
- W2912167200 cites W2052046119 @default.
- W2912167200 cites W2055100405 @default.
- W2912167200 cites W2062159889 @default.
- W2912167200 cites W2062572062 @default.
- W2912167200 cites W2066708204 @default.
- W2912167200 cites W2066962978 @default.
- W2912167200 cites W2070075494 @default.
- W2912167200 cites W2070234396 @default.
- W2912167200 cites W2070416862 @default.
- W2912167200 cites W2071670000 @default.
- W2912167200 cites W2076166567 @default.
- W2912167200 cites W2076260194 @default.
- W2912167200 cites W2079611490 @default.
- W2912167200 cites W2086676026 @default.
- W2912167200 cites W2092443343 @default.
- W2912167200 cites W2095833996 @default.
- W2912167200 cites W2097546936 @default.
- W2912167200 cites W2098527874 @default.
- W2912167200 cites W2100621472 @default.
- W2912167200 cites W2105668062 @default.
- W2912167200 cites W2108089395 @default.
- W2912167200 cites W2115603158 @default.
- W2912167200 cites W2118571345 @default.
- W2912167200 cites W2121322934 @default.
- W2912167200 cites W2121347099 @default.
- W2912167200 cites W2121515004 @default.
- W2912167200 cites W2124096646 @default.
- W2912167200 cites W2124334590 @default.
- W2912167200 cites W2127934565 @default.
- W2912167200 cites W2128664082 @default.
- W2912167200 cites W2128671521 @default.
- W2912167200 cites W2130541969 @default.
- W2912167200 cites W2130655121 @default.
- W2912167200 cites W2130840482 @default.
- W2912167200 cites W2134557327 @default.
- W2912167200 cites W2134967712 @default.
- W2912167200 cites W2144525127 @default.
- W2912167200 cites W2147993766 @default.
- W2912167200 cites W2152997175 @default.
- W2912167200 cites W2155965284 @default.
- W2912167200 cites W2156021708 @default.
- W2912167200 cites W2157137975 @default.
- W2912167200 cites W2161605421 @default.
- W2912167200 cites W2161681729 @default.
- W2912167200 cites W2183361684 @default.
- W2912167200 cites W2221262153 @default.
- W2912167200 cites W2221985609 @default.