Background: Dual-targeting/Multi-targeting of oncoproteins by a single drug molecule
represents an efficient, logical and alternative approach to drug combinations. In silico methods
are useful tool for the search and design of selective multi-target agents.
Objective: The objective of the present study was to design new hybrid compounds by linking the
main structural unit of the NSAIDs with the benzothiazole and thiadiazole ring and to discover
new hybrid NSAIDs as multi targeted anticancer agents through in silico approach.
Method: Structure-based virtual screening was performed by applying ADMET filtration and
Glide docking using Virtual screening Workflow. The docking studies were performed on three
different types of receptors TNF-α, COX-II and protein kinase. Bioactivity prediction of screened
compounds were done using Molinspiration online software tool.
Results: Out of the 54 designed compounds eighteen were screened on the basis of binding affinity
on various receptors and ADMET filtration. Bioactivity prediction reveals that screened compounds
may act through kinase inhibition or enzyme inhibition. Compounds 2sa, 5sa, 6sa and 7sa
showed higher binding affinity with all three receptors.
Conclusion: The study concluded that compound 2sa, 5sa, 6sa, and 7sa could be further explored
for multiple targeted cancer therapy.