A Splendid comprehension into in-silico and in-vitro biological investigations to assess the anti-inflammatory and anti-breast cancer activities of newly synthesized 1-Phenylethyl Quinoline-4-carboxylates

•In this publication, steglich esterification process has been used for the synthesis of 1-phenylethyl 2-phenylquinoline-4-carboxylates (MP1-MP9) and proposed a suitable mechanism.•The structural characterisation of the synthesized molecules MP1–MP9 were carried out through the spectral methods, including 1H NMR, 13C NMR, FT-IR and HR-MS investigations.•The positive results of ADMET and molecular docking experiments suggest that the generated compounds are attractive candidates for pharmaceutical development.•The in-vitro anti-inflammatory activity was performed, in which compound MP3 possessed a good IC50 value of 88.88 µM on comparing with standard drug diclofenac sodium and an in-vitro anti-breast cancer study was executed and MP1 having unsubstituted phenyl ring showed higher anti-breast cancer activity with a very good IC50 value of 50.30 µM. Well-designed and differently substituted biodegradable architecture of 1-phenylethyl 2-phenylquinoline-4-carboxylates (MP1-MP9) have been synthesized in excellent yields exploiting Steglich esterification techniques and purified by flash column chromatography. FT-IR, 1H NMR, 13C NMR spectral techniques and mass spectrometry were used to characterise the synthesized compounds MP1-MP9. In addition, in-silico ADMET characteristics and molecular docking analysis of MP1-MP9 were also carried out by different computational investigations. Molecular docking analysis were established against three different types of proteins, viz. analgesic (1JNQ), anti-inflammatory (4YK5) and anti-breast cancer active protein (1DZA) downloaded from protein data bank and found best suited for anti-inflammatory and anti-breast cancer activity with impressive binding energy values. The in-vitro anti-inflammatory activity was performed against five selected analogues MP1, MP3, MP5, MP6 and MP8, in which compound MP3 possess a good IC50 value of 88.88 µM on comparing with standard drug diclofenac sodium. Further, an in-vitro anti-breast cancer study using MTT assay method against five selected drug like analogues MP1, MP2, MP4, MP7, and MP9 were executed and MP1 having unsubstituted phenyl ring showed higher anti-breast cancer activity with a very good IC50 value of 50.30 µM. All the results obtained for anti-breast cancer activity were compared with the standard drug 5-Flurouracil (5-FU). In vitro analysis of the drug candidates after synthesis and computational screening has consequences of good anti-inflammatory and anti-breast cancer ac