Background: 7–hydroxy–14H–naphtho[2,3–a]phenothiazine–8,13–dione (AQATP) was
synthesized by using iodobenzenediacetate as catalyst from 1,4–dihydroxyanthraquinone (1,4–AQ)
which was isolated from Cassia tora seeds. Methods: They were then characterized by various spectral
techniques. Single crystal X-ray diffraction studies revealed that AQATP crystallizes in orthorhombic
space group. ADME Test was performed to determine pharmacokinetic parameter using MedChem
designer software. The In silico docking studies were performed to find out the anticancer effect of 1,4–AQ and AQATP
using iGEMDOCK software taking CK2 protein as the target. In silico anti-inflammatory study was also carried out by
means of the same software taking COX–2 and LOX–5 enzymes as the targets. Results: It was found that the derivative
exhibited more binding affinity than the parent compound for both anticancer and anti-inflammatory activities. In vitro
anticancer activity in colon cancer cell lines, anti-inflammatory activity by denaturation, COX and LOX assay were performed
on AQATP. Conclusion: Results from both computational and in vitro analysis suggest that structural modification
of 1,4–AQ could be considered as a good strategy to obtain a lead molecule for drug discovery.
Keywords: Anticancer, anti-inflammatory, AQATP, cassia tora, docking studies, 1, 4–dihydroxyanthraquinone.
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