title: Pharmacophore mapping of arylbenzothiophene derivatives for MCF cell inhibition using classical and 3D space modeling approaches.
abstract: Considering the worth of developing non-steroidal estrogen analogs, the present study explores the pharmacophore features of arylbenzothiophene derivatives for inhibitory activity to MCF-7 cells using classical QSAR and 3D space modeling approaches. The analysis shows that presence of phenolic hydroxyl group and ketonic linkage in the basic side chain of 2-arylbenzothiophene core of raloxifene derivatives are crucial. Additionally piperidine ring connected through ether linkage is favorable for inhibition of breast cancer cell line. These features for inhibitory activity are also highlighted through 3D space modeling approach that explored importance of critical inter features distance among HB-acceptor lipid, hydrophobic and HB-donor features in the arylbenzothiophene scaffold for activity.
authors.affiliation: Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata 700009, India.
authors.forename: Subhendu
authors.initials: S
authors.lastname: Mukherjee
authors.forename: Shuchi
authors.initials: S
authors.lastname: Nagar
authors.forename: Sanchita
authors.initials: S
authors.lastname: Mullick
authors.forename: Arup
authors.initials: A
authors.lastname: Mukherjee
authors.forename: Achintya
authors.initials: A
authors.lastname: Saha
mesh_terms: D000818:Animals; D045744:Cell Line, Tumor; D018360:Crystallography, X-Ray; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D010880:Piperidines / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D020849:Raloxifene Hydrochloride / Q000737:chemistry; D051381:Rats; D011960:Receptors, Estrogen / Q000737:chemistry; D013876:Thiophenes / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D010880:Piperidines; D011960:Receptors, Estrogen; D013876:Thiophenes; D020849:Raloxifene Hydrochloride