کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8546062 | 1561687 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
In-silico and in-vitro evaluation of human acetylcholinesterase inhibition by organophosphates
ترجمه فارسی عنوان
ارزیابی استیل کولین استراز انسانی توسط ارگانوفسفره ها در داخل سلولی و درون آزمایشگاهی
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کلمات کلیدی
دوختن شبیه سازی دینامیکی مولکولی، استیل کولین استراز انسانی، آزمایش زیستی، ارگانوفسفره
موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
بهداشت، سم شناسی و جهش زایی
چکیده انگلیسی
Investigation reported Tryptophan (Trp86) residue involved in most interactions by forming a Ï-cation interaction apart from Ser203 on anionic subsite of hAChE. The top rank ligand was Phoxim ethyl phosphonate (PEP) interacting with Trp86, Gly121 and Ser203. However contact with Gly121 was lost during simulation and Asp74 appeared and sustained. Molecular dynamic simulation (GROMACS 4.5.5) of hAChE-PEP complex for 4â¯Ãâ¯104 pico-second with SPC16 water system at 310â¯K temperature explained the evident role of Trp86 in stabilizing the ligand at P-site of the enzyme. Asp74 and Tyr124 were noticed in conveying H-bonds. Trp86 has shown consistent and better stability of bond based on distance between residues and ligand. The top ranked OP i.e. PEP was used to establish a dose response relationship between OP and hAChE. PEP inhibits half of the enzyme activity at concertation of 29.99â¯Î¼M (calculated by sigmoid plot) at R2â¯=â¯0.996 and Pâ¯<â¯0.0001.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Environmental Toxicology and Pharmacology - Volume 57, January 2018, Pages 131-140
Journal: Environmental Toxicology and Pharmacology - Volume 57, January 2018, Pages 131-140
نویسندگان
Anuj Ranjan, Abhishek Chauhan, Tanu Jindal,