Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives

Lalitha Simon; Abdul Ajees Abdul Salam; S. Madan Kumar; T. Shilpa; K. K. Srinivasan; K. Byrappa

doi:10.1016/j.bmcl.2017.10.026

Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives

Lalitha Simon
, Abdul Ajees Abdul Salam^*
, S. Madan Kumar
, T. Shilpa
, K. K. Srinivasan
, K. Byrappa

^*Corresponding author for this work

Manipal Institute of Applied Physics (MIAP)

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

A series of 3-Benzylchroman-4-ones were synthesized and screened for anticancer activity by MTT assay. The compounds were evaluated against two cancerous cell lines BT549 (human breast carcinoma), HeLa (human cervical carcinoma), and one noncancerous cell line vero (normal kidney epithelial cells). 3b was found to be the most active molecule against BT549 cells (IC₅₀ = 20.1 µM) and 3h against HeLa cells (IC₅₀ = 20.45 µM). 3b also exhibited moderate activity against HeLa cells (IC₅₀ = 42.8 µM). The molecular structures of 3h and 3i were solved by single crystal X-ray crystallographic technique. Additionally, the molecular docking studies between the tumour suppressor protein p53 with the lead compound 3h, which exhibited better anticancer activity against HeLa cells was examined.

Original language	English
Pages (from-to)	5284-5290
Number of pages	7
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	27
Issue number	23
DOIs	https://doi.org/10.1016/j.bmcl.2017.10.026
Publication status	Published - 01-12-2017

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

All Science Journal Classification (ASJC) codes

Biochemistry
Molecular Medicine
Molecular Biology
Pharmaceutical Science
Drug Discovery
Clinical Biochemistry
Organic Chemistry

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10.1016/j.bmcl.2017.10.026

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title = "Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives",

abstract = "A series of 3-Benzylchroman-4-ones were synthesized and screened for anticancer activity by MTT assay. The compounds were evaluated against two cancerous cell lines BT549 (human breast carcinoma), HeLa (human cervical carcinoma), and one noncancerous cell line vero (normal kidney epithelial cells). 3b was found to be the most active molecule against BT549 cells (IC50 = 20.1 µM) and 3h against HeLa cells (IC50 = 20.45 µM). 3b also exhibited moderate activity against HeLa cells (IC50 = 42.8 µM). The molecular structures of 3h and 3i were solved by single crystal X-ray crystallographic technique. Additionally, the molecular docking studies between the tumour suppressor protein p53 with the lead compound 3h, which exhibited better anticancer activity against HeLa cells was examined.",

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AU - Simon, Lalitha

AU - Abdul Salam, Abdul Ajees

AU - Madan Kumar, S.

AU - Shilpa, T.

AU - Srinivasan, K. K.

AU - Byrappa, K.

PY - 2017/12/1

Y1 - 2017/12/1

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AB - A series of 3-Benzylchroman-4-ones were synthesized and screened for anticancer activity by MTT assay. The compounds were evaluated against two cancerous cell lines BT549 (human breast carcinoma), HeLa (human cervical carcinoma), and one noncancerous cell line vero (normal kidney epithelial cells). 3b was found to be the most active molecule against BT549 cells (IC50 = 20.1 µM) and 3h against HeLa cells (IC50 = 20.45 µM). 3b also exhibited moderate activity against HeLa cells (IC50 = 42.8 µM). The molecular structures of 3h and 3i were solved by single crystal X-ray crystallographic technique. Additionally, the molecular docking studies between the tumour suppressor protein p53 with the lead compound 3h, which exhibited better anticancer activity against HeLa cells was examined.

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Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives

Abstract

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All Science Journal Classification (ASJC) codes

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