典型文献
Molecular Modification of Benzophenone Derivatives for Lower Bioenrichment and Toxicity Through the Pharmacophore Model
文献摘要：
In this study,we used the improved extreme-difference normali-zation method to calculate the comprehensive evaluation values of bioenrichment and toxicity of benzophenone UV light absor-bers(BPs).Based on this parameter,a 3D-QSAR(QSAR=quantitative structure activity relationship)pharmacophore model was con-structed using Discovery Studio software and applied to the mole-cular modification of BPs.With three commonly used ingredients in sunscreen 2-hydroxy-4-methoxybenzophenone(BP-3),2,2'-dihy-droxy-4,4'-dimethoxybenzophenone(BP-6)and 2,2'-dihydroxy-4-methoxybenzophenone(BP-8)as target molecules,we performed BPs substitution reaction based on the binding positions of charac-teristic elements of the pharmacophore model and designed BP de-rivatives with reduced bioenrichment and toxicity.Stability and function evaluation showed that while the stability of 6 BP deriva-tives was enhanced,the light absorption capacity was also signifi-cantly enhanced(from 9.16％to 43.16％).Molecular dynamics simu-lation results showed that the binding ability of BP-609 molecule with serum albumin was reduced by 16.37％compared with BP-6,and the binding with collagen could not occur spontaneously,which could be used as an explanation for the simultaneous reduction of its bioenrichment and toxicity.Besides,through the simulation of human metabolism,it was found that the liver metabolites of BP-609 were less toxic,which reduced the potential risk of human me-tabolism.It proved that the molecular modification scheme of BPs was environment-friendly.
文献关键词：
中图分类号：
作者姓名：
XIAO Jiapeng;ZHANG Wenhui;ZHANG Shujing;Li Yu
作者机构：
College of Environmental Science and Engineering,North China Electric Power University,Beijing 102206,P.R.China;Key Laboratory of Resource and Environmental System Optimization,Ministry of Education,North China Electric Power University,Beijing 102206,P.R.China
文献出处：
引用格式：
[1]XIAO Jiapeng;ZHANG Wenhui;ZHANG Shujing;Li Yu-.Molecular Modification of Benzophenone Derivatives for Lower Bioenrichment and Toxicity Through the Pharmacophore Model)[J].高等学校化学研究（英文版）,2022(02):535-545
A类：
Benzophenone,Bioenrichment,Pharmacophore,normali,bioenrichment,benzophenone,pharmacophore,methoxybenzophenone,dihy,dimethoxybenzophenone
B类：
Molecular,Modification,Derivatives,Lower,Toxicity,Through,Model,In,this,study,used,improved,extreme,difference,zation,method,calculate,comprehensive,evaluation,values,toxicity,UV,light,bers,BPs,Based,parameter,QSAR,quantitative,structure,activity,relationship,model,was,con,structed,using,Discovery,Studio,software,applied,modification,With,three,commonly,ingredients,sunscreen,dihydroxy,target,molecules,performed,substitution,reaction,binding,positions,charac,teristic,elements,designed,reduced,Stability,function,showed,that,while,stability,deriva,enhanced,absorption,capacity,also,signifi,cantly,from,dynamics,results,serum,albumin,by,compared,collagen,could,not,occur,spontaneously,which,explanation,simultaneous,reduction,its,Besides,through,simulation,human,metabolism,found,liver,metabolites,were,less,potential,risk,It,molecular,scheme,environment,friendly
AB值：
0.487224
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