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Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile Derivatives as Anticancer Agents.
Tiwari, Shailee V; Seijas, Julio A; Vazquez-Tato, M Pilar; Sarkate, Aniket P; Lokwani, Deepak K; Nikalje, Anna Pratima G.
Afiliación
  • Tiwari SV; Y.B. Chavan College of Pharmacy, Dr. Rafiq Zakaria Campus, Rauza Baug, Aurangabad, Maharashtra 431001, India. shailee2010@gmail.com.
  • Seijas JA; Departamento de Química Orgánica, Facultad de Ciencias, Universidad of Santiago De Compostela, Alfonso X el Sabio, Lugo 27002, Spain. julioa.seijas@usc.es.
  • Vazquez-Tato MP; Departamento de Química Orgánica, Facultad de Ciencias, Universidad of Santiago De Compostela, Alfonso X el Sabio, Lugo 27002, Spain. pilar.vazquez.tato@usc.es.
  • Sarkate AP; Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad, Maharashtra 431004, India. aniketpharma1@gmail.com.
  • Lokwani DK; Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad, Maharashtra 431004, India. dklokwani@gmail.com.
  • Nikalje AP; Y.B. Chavan College of Pharmacy, Dr. Rafiq Zakaria Campus, Rauza Baug, Aurangabad, Maharashtra 431001, India. annapratimanikalje@gmail.com.
Molecules ; 21(8)2016 Jul 29.
Article en En | MEDLINE | ID: mdl-27483213
ABSTRACT
Herein, we report an environmentally friendly, rapid, and convenient one-pot ultrasound-promoted synthesis of 5-amino-2-(4-chlorophenyl)-7-substituted phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile derivatives. The in-vitro anticancer activities of these compounds were evaluated against four human tumor cell lines. Among all the synthesized derivatives, compound 4i, which has substituent 3-hydroxy-4-methoxyphenyl is found to have the highest GI50 value of 32.7 µM, 55.3 µM, 34.3 µM, 28.9 µM for MCF-7, K562, HeLa and PC-3 cancer cell lines respectively. A docking study of the newly synthesized compounds were performed, and the results showed good binding mode in the active site of thymidylate synthase enzyme. ADME properties of synthesized compounds were also studied and showed good drug like properties.
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Timidilato Sintasa / Simulación del Acoplamiento Molecular / Proteínas de Neoplasias / Nitrilos Tipo de estudio: Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2016 Tipo del documento: Article País de afiliación: India

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Timidilato Sintasa / Simulación del Acoplamiento Molecular / Proteínas de Neoplasias / Nitrilos Tipo de estudio: Prognostic_studies / Risk_factors_studies Límite: Humans Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2016 Tipo del documento: Article País de afiliación: India