Articles written in Journal of Chemical Sciences

    • Mechanisms of scavenging superoxide, hydroxyl, nitrogen dioxide and methoxy radicals by allicin: catalytic role of superoxide dismutase in scavenging superoxide radical


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      The occurrence of free radicals such as superoxide radical anion (O2 ·-), hydroxyl radical (OH· ), methoxy radical (OCH3· ) and nitrogen dioxide radical (NO2· ) inside living cells can be very hazardous as these radicals can modify structures and functions of different biomolecules. Both exogenous antioxidantstaken as components of diet and endogenous enzyme antioxidants can scavenge O2·- separately. Mechanisms of scavenging O2 ·- by combinations of exogenous and endogenous enzyme antioxidants are not understood properly. In order to understand mechanisms of scavenging O2 ·-, OH · , OCH3 · , and NO2 · by allicin, and possible roles of superoxide dismutase (SOD) in scavenging O2 ·-, density functional theory was employed. Marcus theory was also employed to study scavenging of OH · , OCH3 · and NO2 · by electron transfer. In orderto find the most probable mechanisms of scavenging these radicals, different types of reactions such as one and two hydrogen atom transfer (HAT), single electron transfer (SET) and sequential proton loss electron transfer(SPLET) processes were investigated. It is found that allicin can scavenge O2 ·- via double hydrogen atom transfer catalyzed by Fe-SOD efficiently. Further, allicin can scavenge OH · by SET, and OCH3 · and NO2· by SPLET mechanisms most efficiently. Our results are in qualitative agreement with the available experimental data wherever these are available.

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