SAR models were developed for 12 rat tumour sites using data derived from the Carcinogenic Potency Database. Essentially, the models fall into two categories: Target Site Carcinogen – Non-Carcinogen (TSC-NC) and Target Site Carcinogen – Non-Target Site Carcinogen (TSC-NTSC). The TSC-NC models were composed of active chemicals that were carcinogenic to a specific target site and inactive ones that were whole animal non-carcinogens. On the other hand, the TSC-NTSC models used an inactive category also composed of carcinogens but to any/all other sites but the target site. Leave one out validations produced an overall average concordance value for all 12 models of 0.77 for the TSC-NC models and 0.73 for the TSC-NTSC models. Overall, these findings suggest that while the TSC-NC models are able to distinguish between carcinogens and non-carcinogens, the TSC-NTSC models are identifying structural attributes that associate carcinogens to specific tumour sites. Since the TSC-NTSC models are composed of active and inactive compounds that are genotoxic and non-genotoxic carcinogens, the TSC-NTSC models may be capable of deciphering non-genotoxic mechanisms of carcinogenesis. Together, models of this type may also prove useful in anticancer drug development since they essentially contain chemicals moieties that target specific tumour site.
Diabetes mellitus (DM) is a well‐known progressive endocrine disorder and has become a serious worldwide medical concern stimulating the search for new therapeutic agents. In the current study, nitrogen and oxygen based twenty oxamide derivatives were synthesized and their potential to inhibit α‐glucosidase enzyme was studied. Oxamides were synthesized using oxalyl chloride and corresponding aniline in 1 : 2 ratio in basic medium. Structures of these compounds were determined by mass spectrometry, various spectroscopic techniques such as 1H‐NMR, and IR spectroscopy as well as X‐ray diffraction studies. Additionally, computational approach was applied for the calculation of vibrational frequencies of oxamide derivatives and both techniques showed comparable results. Good to moderate inhibitory activities were observed for all synthetic derivatives against α‐glucosidase enzyme. Off twenty (20), nine (9) compounds were found to exhibit good inhibitory activities (IC50 ranges in between 38.2‐75.8 μM) when compared with the standard 1‐deoxynojirimycin (DNJ) with IC50=425.6±1.3 μM. Molecular docking studies were performed for the evaluation of binding mechanism of oxamide compounds in the pocket of α‐glucosidase enzyme. Docking scores based on EADock score, inhibitory activities and docking energies showed similar trend of inhibition.Introduction
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