Antioxidative and Inhibition Potency of Cynodontin

Abstract

The antioxidant activity of cynodontin was studied in the absence and the presence of free radical species. This in silico study was performed in water and benzene, with the aim to simulate polar and non-polar environment. To determine the most probable mechanism of antioxidant action, density functional theory (DFT) was employed. The change in reaction enthalpy of cynodontin with three different free radicals (hydroxyl, hydroperoxyl, and methyl peroxyl radical) were examined and presented. SET-PT (Single Electron Transfer – Proton Transfer) mechanism is not an operative mechanism of antioxidant action. The obtained results imply that the possible mechanism of antioxidant action in water is SPLET (Sequential Proton Loss Electron Transfer), while in benzene HAT (Hydrogen atom transfer) and SPLET are competitive mechanisms. The molecular docking study was performed in order to estimate the inhibition potency of the investigated compound toward human leukocyte elastase (HLE). The obtained results indicate that numerous interactions determine the inhibition activity towards the investigated protein.

Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals

“…The glide ligand activity parameter is a numerical value used to rank the activity of molecules. [ 38–40 ] The interactions of the molecules whose biological activity was calculated as a result of the calculations with the proteins are given in Figure 2.…”

Antiradical Activity of Beetroot (Beta vulgaris L.) Betalains

“…According to the recent studies, SPLET is a representative mechanism of the bulk phytochemical antioxidants. [ 16 , 18 , 39 ]. It consists of two steps: first, a deprotonation (represented by a proton affinity, PA), and second, an electron transfer to a radical.…”

“…As a simple example, when comparing two radical scavengers, the one which exhibits a lower value of the studied index is considered as the better one. Electronic structure methods, particularly density functional theory (DFT), are frequently used in such analysis, allowing one to inspect the chemistry of radicals and the antiradical activity of phytochemical compounds [ 16 , 17 , 18 ].…”

Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity

“…In consequence, such reactions are unlikely to occur in a significant number, and conventional studies in nonpolar media focus solely on RAF and HAT, with the remaining pathways being completely ignored. 60 , 63 , 106 , 121 , 139 , 143 …”

“…Phytochemicals are plant-derived compounds that are plentiful in many herbs and commonly consumed plants such as beetroot, high in betalains; 6 tea, rich in catechins; 7 or grapefruit, abundant in flavanons. 8 This family can be further subdivided into flavonoids, 9 , 10 , 19 − 28 , 11 , 29 − 37 , 12 − 18 phenolic acids, 38 − 47 lignans, 48 aurones, 49 chalcones, 49 − 51 curcuminoids, 52 , 53 anthocyanidins, 54 − 56 stilbenoids; 28 , 57 − 59 anthraquinones, 60 − 63 glucosinolates, 64 , 65 alkaloids, 66 , 67 coumarins, 68 terpenes and terpenoids, 68 − 72 and others 41 , 73 , 82 − 86 , 74 − 81 ( Figure 1 ), all of them being extensively studied with computational quantum chemistry methods, as evidenced by the number of recent scientific findings. Albeit, plants are not the only source of antioxidants —substances with promising antiradical activities have also been found among common drugs, 87 − 92 biological substances, 93 − 102 and their metabolites.…”