ELIZA

return kwic search for molecular out of >500 occurrences
333489 occurrences (No.56 in the rank) during 5 years in the PubMed. [cache]

377) The inhibition behavior of the discovered compounds was further studied through Classical Molecular Dynamic Simulations and the conformational changes induced by the presence of the studied ligands were discussed and compared to those of the substrate, tyrosine.

--- ABSTRACT ---

PMID:24601849 DOI:10.1080/07391102.2014.893203

2015 Journal of biomolecular structure & dynamics

* A new insight into mushroom tyrosinase inhibitors: docking, pharmacophore-based virtual screening, and molecular modeling studies.

- Tyrosinase, a widely spread enzyme in micro-organisms, animals, and plants, participates in two rate-limiting steps in melanin formation pathway which is responsible for skin protection against UV lights' harm whose functional deficiency result in serious dermatological diseases. This enzyme seems to be responsible for neuromelanin formation in human brain as well. In plants, the enzyme leads the browning pathway which is commonly observed in injured tissues that is economically very unfavorable. Among different types of tyrosinase, mushroom tyrosinase has the highest homology with the mammalian tyrosinase and the only commercial tyrosinase available. In this study, ligand-based pharmacophore drug discovery method was applied to rapidly identify mushroom tyrosinase enzyme inhibitors using virtual screening. The model pharmacophore of essential interactions was developed and refined studying already experimentally discovered potent inhibitors employing Docking analysis methodology. After pharmacophore virtual screening and binding modes prediction, 14 compounds from ZINC database were identified as potent inhibitors of mushroom tyrosinase which were classified into five groups according to their chemical structures. The inhibition behavior of the discovered compounds was further studied through Classical Molecular Dynamic Simulations and the conformational changes induced by the presence of the studied ligands were discussed and compared to those of the substrate, tyrosine. According to the obtained results, five novel leads are introduced to be further optimized or directly used as potent inhibitors of mushroom tyrosinase.

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(1)52 mechanisms	(19)5 docking	(37)3 recognition	(55)2 heparin
(2)26 weight	(20)5 information	(38)3 serotyping	(56)2 identification
(3)18 data	(21)5 methods	(39)3 sieve	(57)2 knowledge
(4)18 mechanism	(22)5 modeling	(40)3 structure	(58)2 mass
(5)16 dynamics	(23)5 phylogenetic	(41)3 techniques	(59)2 mechanisms,
(6)15 and	(24)5 targets	(42)3 variance	(60)2 or
(7)10 analysis	(25)4 diagnosis	(43)2 Dynamics	(61)2 oxygen
(8)10 basis	(26)4 interactions	(44)2 approach	(62)2 perspectives
(9)8 characterization	(27)4 level	(45)2 biological	(63)2 phenotypic
(10)7 epidemiology	(28)4 level,	(46)2 classification	(64)2 phylogenies
(11)7 genetic	(29)4 responses	(47)2 clock	(65)2 probes
(12)7 imaging	(30)4 target	(48)2 dating	(66)2 profiles
(13)6 biology	(31)3 evolution	(49)2 details	(67)2 subtype
(14)6 changes	(32)3 features	(50)2 diffusion	(68)2 therapies
(15)6 markers	(33)3 levels	(51)2 effects	(69)2 underpinnings
(16)6 pathways	(34)3 marker	(52)2 events
(17)5 analyses	(35)3 medicine	(53)2 evidence
(18)5 characteristics	(36)3 orbital	(54)2 genetics

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--- WordNet output for molecular --- =>分子の Overview of adj molecular The adj molecular has 2 senses (first 1 from tagged texts) 1. (6) molecular -- (relating to or produced by or consisting of molecules; "molecular structure"; "molecular oxygen"; "molecular weight is the sum of all the atoms in a molecule") 2. molecular -- (relating to simple or elementary organization; "proceed by more and more detailed analysis to the molecular facts of perception"--G.A. Miller) --- WordNet end ---