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Molecular dynamics and biological evaluation of 2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine derivatives against breast cancer

Author(s):

Kulathooran Singaram, Dhamodaran Marimuthu, Selvakumar Baskaran, Suresh Kumar Chinaga, Dhivya Shanmugarajan and Thangavel Vadivel  

Abstract:


In the present study, three series of 2-chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine derivatives 6(a-f), 7(a-c) and 8(a-c) have been synthesized and studied for their in vitro anti-cancer, antioxidant and receptor ligand interaction. Significant inhibition of MCF-7 cell line was observed for compounds 6e and 6f has compared with standard doxorubicin. However, these derivatives show good scavenging activities, perhaps compounds 7a, 8a, 6c and 6e show better antioxidant activities than ascorbic acid. Furthermore, molecular dynamics and simulation was conducted for best pose interacted compound 6e with active site of protein to study its stability and behaviour in nanoscale and in future this lead can serve as drug candidate to therapy ER-alpha for breast cancer.

Keywords:

2-Chloro-7-cyclopentyl-7H-pyrrolo[2, 3-d]pyrimidine; Microware irradiation; Breast cancer; Antioxidant; Molecular docking

Affiliation:

Research & Development Centre, Bharathiar University, Coimbatore-641046, Department of Chemistry, Perunthalaivar Kamarajar Institute of Engineering and Technology, (Govt. Puducherry Institution), Karaikal 609603, Department of Chemistry, PG and Research Centre, Sriparamakalyani College, Alwarkurichi 627412, Barrix Agro Sciences Pvt. Ltd., 68A, Peenya, Bengalore- 560058, Bioneemtec India Pvt. Ltd., Siruseri, Chennai- 603103, Research & Development Centre, Bharathiar University, Coimbatore-641046



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