基于药效团和分子对接筛选丹参药材中凝血酶抑制活性成分.pdfVIP

IdentificationofthrombininhibitorsfromSalviaMiltiorrhizaby pharmacophorebasedvirtualscreeningandmoleculardocking WANGXing1ZHANGYan-ling1XIANGYu-hong2RENZhen-zhen1QIAOYan-jiang1 1BeijingUniversityofChineseMedicine,Beijing100102,China; 2CapitalNormalUniversity,Beijing100048,China Abstract:Objective:ToquestforanticoagulationactiveconstituentsfromSalviaMiltiorrhizabasedonthrombintarget. Methods:ThechemicalcompoundsofSalviaMiltiorrhizawerecollectedfromTraditionalChineseMedicineDatabase(TCMD). VirtualscreeningbasedonpharmacophoreandmoleculardockingwereusedtoidentifythethrombininhibitorsfromSalvia Miltiorrhiza.Results:Thepharmacophoremodelofthrombininhibitorsestablishedincludessevenfeatures:fourhydrophobic groups,twohydrogen-bonddonorsandonepositivenitrogengroup.Then,virtualscreeningusingthepharmacophoremodelwas performedresultinginahitlistof14compoundswithQFIT≥9.0.Moleculardockingstudieshit17constituentswiththedocking score≥6.0.Therewere8mutualcompoundsbothhitbypharmaeophore-basedanddocking-basedscreening.Partsofthehithave beenreportedtohavetheactivityofthrombininhibitionbyliteratures.Conclusion:Virtualscreeningbasedonpharmacophoreand moleculardockingcanbeusedtoidentifythrombininhibitorsfromSalviaMiltiorrhiza.Theresultindicatesthatthemechanism ofSalviaMiltiorrhizaforanticoagulationmechanismmayberelatedtothethrombininhibitoryactivity,andvirtualscreening basedonpharmacophoreandmoleculardockingapproachcanprovideahelpfultooltoidentifythrombininhibitorsfromSalvia Miltiorrhiza. Keywords:Thrombininhibitor;SalviaMiltiorrhiza;Virtualscreening;Pharmacophore;Moleculardocking; Identificationofactiveingredients 基于药效团与分子对接筛选丹参药材中凝血酶抑制活性成分 王星1张燕玲1相玉红2任真真1乔延江1 2首都师范大学，北京100048 1北京中医药大学，北京100102 摘要：目的：辨识丹参药材中抑制凝血酶的活性成分。方法：从中药化学成分数据库(TCMD)收集丹参药 材已知的化学成分群。分别采用基于药效团与基于分子对接的方法，筛选丹参药材的化学成分群以辨识凝血酶抑 制剂。结果：所建凝血酶抑制剂药效团包含7个药效特征：4个疏水基团,2个氢键给体和1个正氮中心。将所建药 效