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Design, synthesis, molecular modelling and antiproliferative evaluation of novel benzothiazole trihybrids
Pradip Bhoi1, Sonali G Thorat1, Fatmah Ali Alasmary2
1Department of Pharmaceutical Sciences, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033, Maharashtra, India.
Abstract:
Colorectal cancer is the third most commonly occurring cancer with very less treatment options in case surgery fails to cure the disease. The emergence of drug resistant colon cancer poses a new threat and calls for better drugs for treatment of colon cancer patients. Novel substituted benzo[d]thiazol-2-yl)-5-(pyridin-2-yl) penta-1,4-dien-3-one trihybrid molecules were synthesized following appropriate synthetic route. These compounds were tested for their efficacy in colon cancer and drug resistant colon cancer cell lines. Their toxicity was studied on the ICR mice model and the selectivity study was performed in calorimetric assay and xenograft mice model. An attempt was also made to chalk out the feasible mechanism of action based on molecular docking and molecular dynamics simulation studies. Compounds 4f, 4h and 4i were found to be highly effective and selective towards the inhibition of the colon cancer and drug resistant colon cancer cell lines and in the xenograft method. Selective compounds from this study can be developed into potential drug candidates for the possible treatment of drug resistant colorectal cancer.
Insights
Novel trihybrid molecules show promise in treating drug-resistant colorectal cancer. Compounds 4f, 4h, and 4i effectively inhibited colon cancer cells and demonstrated selectivity, offering potential new therapeutic options.
Area of Science:
- Medicinal Chemistry
- Oncology
- Drug Discovery
Background:
- Colorectal cancer is a leading cause of cancer mortality.
- Limited treatment options exist for drug-resistant colorectal cancer.
- Novel therapeutic strategies are urgently needed.
Purpose of the Study:
- Synthesize novel trihybrid molecules containing benzo[d]thiazole and pyridine moieties.
- Evaluate the efficacy and selectivity of these compounds against colon cancer and drug-resistant colon cancer cell lines.
- Investigate the potential mechanism of action for promising drug candidates.
Main Methods:
- Chemical synthesis of substituted (benzo[d]thiazol-2-yl)-5-(pyridin-2-yl)penta-1,4-dien-3-one trihybrid molecules.
- In vitro efficacy testing on colon cancer and drug-resistant cell lines.
- In vivo toxicity and selectivity studies using ICR mice, calorimetric assays, and xenograft models.
- Molecular docking and dynamics simulations to elucidate mechanism of action.
Main Results:
- Compounds 4f, 4h, and 4i exhibited significant efficacy against colon cancer and drug-resistant cell lines.
- These compounds demonstrated high selectivity in xenograft models.
- Molecular studies provided insights into their potential mechanism of action.
Conclusions:
- Compounds 4f, 4h, and 4i are potent and selective inhibitors of colon cancer.
- These molecules represent promising candidates for developing new treatments for drug-resistant colorectal cancer.
- Further development could lead to novel therapeutic agents for this challenging disease.
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