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Two phytochemicals, thymol and thymoquinone obtained from thymes (Thymus vulgaris L., Lamiaceae etc.) and Nagila Sativa seed, respectively. Both the phytochemicals show several biochemical activities like anticancer, antimicrobial etc. In this paper, we studied the affinities of thymol and thymoquinone towards calf thymus DNA (CT-DNA) and protein (bovine serum albumin). Spectroscopic and molecular modelling studies revealed that both compounds have a high affinity toward both the receptors; DNA and protein. Both phytochemicals binds to the minor grooves of DNA and suitable pockets of protein. Several free energy function and hydrogen bonding play significant role during the binding phenomenon. Communicated by Ramaswamy H. Sarma

Pictet–Spengler cyclization method has been adopted for the synthesis of three carboline derived compounds: two compounds with tetrahydro gama- and beta-having CF3 group and amino alkyl chain at delta and alpha position, respectively, and another with guanidine alkyl chain at alpha-position. Structure–activity relationship of the analogues with human serum albumin was studied by fluorescence and Fourier-transform infrared spectroscopy followed by molecular docking. The data showed maximum affinity of human serum albumin with comp7 (S0-820) followed by comp3 (S0-1040) and least with comp1 (S0-728). The compounds were tested for cytotoxic potencies. Comp3, showed maximum cytotoxicity with GI50 6.2 µM, against HCT-116, followed by comp7, and poor cytotoxicity with comp1. Comp3 and 7 induced oxidative stress mediated autophagy led programmed cell death in HCT-116. Furthermore, the compounds effectively inhibit DNA topoisomerase I activity and showed anti-inflammatory actions. In vivo studies regarding therapeutic protective action of Comp3, as a representative carboline analogue, against colon toxicant, 1,2-dimethylhydrazine dihydrochloride (DMH), showed the efficacy of the compound against organ toxicity. The existing studies on biological evaluation showed that these synthetic compounds may have a major role as anticancer agents having myriad of proven therapeutic applications. Communicated by Ramaswamy H. Sarma HighlightsStructure-activity relation showed maximum affinity of HSA with comp7 followed by comp3 and least with comp1.Comp3 and 7 induced oxidative stress mediated autophagy led programmed cell death in HCT-116.The compounds effectively inhibit DNA topoisomerase I activity and showed anti-inflammatory actionsIn vivo studies showed the efficacy of the compound against megacolon condition. Structure-activity relation showed maximum affinity of HSA with comp7 followed by comp3 and least with comp1. Comp3 and 7 induced oxidative stress mediated autophagy led programmed cell death in HCT-116. The compounds effectively inhibit DNA topoisomerase I activity and showed anti-inflammatory actions In vivo studies showed the efficacy of the compound against megacolon condition.

The work highlighted interaction of harmalol, harmaline and harmine with human serum albumin by biophysical and biochemical assays. Presence of serum protein in the media negatively affects the cyt...