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In this study, the structural and antioxidant behavior of the three lichen-derived natural compounds such as atranorin (AT), evernic acid (EV) and diffractaic acid (DF) has been investigated in the gas and water phase using both B3LYP and M06-2X functional level of density functional theory (DFT) with two different basis sets 6-31+G (d, p) and 6-311++G (d, p). The intramolecular H-bonds (IHB) strength, aromaticity and noncovalent interactions (NCI) have been computed with the help of the quantum theory of atoms in molecules (QTAIM). This calculation gives major structural characteristics that indirectly influence the antioxidant behavior of the investigated compounds. The spin density (SD) delocalization of the unpaired electron is found to be the main stabilizing factor of neutral and cationic radical species. The main mechanisms, recommended in the literature, for the antioxidant action of polyphenols as radical scavengers such as hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET), were examined. The result shows that the HAT and SPLET mechanism are the most conceivable one for the antioxidant action of this class of compounds in gas and water phase respectively. Preference of SPLET over HAT in water phase is due to the significantly lower value of proton affinity (PA) compared to the bond dissociation enthalpy (BDE) value. This study reveals that O-H, O-H and O-H respectively are the most favored site of AT, EV and DF for homolytic as well as heterolytic OH bond breaking.
This article was published in the following journal.
Name: Computational biology and chemistry
New norcantharidin analogs were designed and obtained as compounds with biological activity. As a starting material, exo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid anhydride was used. Three grou...
The antioxidant potential of superparamagnetic iron oxide nanoparticles functionalized with chitosan and graphene were examined in the present work. Coprecipitation technique was followed for the synt...
The lichen Buellia frigida was exposed to space and simulated Mars analog conditions in the Biology and Mars Experiment (BIOMEX) project operated outside the International Space Station (ISS) for 1.5 ...
Oral lichen planus (OLP) is a chronic inﬂammatory mucosal lesion and systemic disease. In OLP, reticular type is the most common presentation of the disease. However, little is known about it. The a...
the purpose of this study was to evaluate that if lycopene, a potent antioxidant can be used in the treatment of oral lichen planus. this could be useful as lycopene has no reported side e...
Introduce a new anti-inflammatory and antioxidant paste preparation (curcumin paste) in the management of Oral lichen planus. - Assess the efficacy of this preparation on pain, clinica...
This explorative investigation will assess the adhesion and tolerability of the Rivelin® plain patch when applied directly on lesions in subjects with Vulvar Lichen Sclerosus (VLS).
Lichen planus is a chronic cutaneous and mucosal disease characterized by the infiltration of cluster of differentiation (CD) CD8 T lymphocytes, localized under the basal membrane and asso...
This is a research study whose purpose is to test the effectiveness of etanercept (Enbrel) in the treatment of moderate to severe lichen planus. No studies have been done on the effective...
A direct form of psychotherapy based on the interpretation of situations (cognitive structure of experiences) that determine how an individual feels and behaves. It is based on the premise that cognition, the process of acquiring knowledge and forming beliefs, is a primary determinant of mood and behavior. The therapy uses behavioral and verbal techniques to identify and correct negative thinking that is at the root of the aberrant behavior.
Atrophy and shriveling of the SKIN of the VULVA that is characterized by the whitish LICHEN SCLEROSUS appearance, inflammation, and PRURITUS.
A chronic inflammatory mucocutaneous disease usually affecting the female genitalia (VULVAR LICHEN SCLEROSUS) and BALANITIS XEROTICA OBLITERANS in males. It is also called white spot disease and Csillag's disease.
Prejudice or discrimination based on gender or behavior or attitudes that foster stereotyped social roles based on gender.
Compounds and molecular complexes that consist of very large numbers of atoms and are generally over 500 kD in size. In biological systems macromolecular substances usually can be visualized using ELECTRON MICROSCOPY and are distinguished from ORGANELLES by the lack of a membrane structure.