Molecular cluster emission in sputtering of amino acids by argon gas-cluster ions

Kusakari, Masakazu; Gnaser, Hubert; Fujii, Makiko; Seki, Toshio; Aoki, Takaaki; Matsuo, Jiro

doi:10.1016/j.ijms.2015.04.003

Cited by 7 publications

(1 citation statement)

References 51 publications

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“…They are not favored entropically due to the increase in molecular organization, but theoretical studies point to the possibility of stable geometry of these clusters when the interactions outweigh or diminish the repulsive effects of the medium. [36][37][38][39][40] In general, compounds capable of forming hydrogen bonds can be organized in stable clusters. [41][42][43][44] Organic molecules capable of forming clusters with hydrogen bonds and other types of interactions have been explored with theoretical and experimental approaches.…”

Section: Introductionmentioning

confidence: 99%

Geometry and Stability of Molecular Clusters: Factor to Be Considered in Biomolecular Activity

Silva¹,

Alecrim²,

Costa³

et al. 2018

J. Braz. Chem. Soc.

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Betulinic and melaleucic acids, lupan-skeleton triterpenes with very similar structure, present marked differences in anti-malarial activity. While betulinic acid and some of its analogs exhibit strong activity, melaleucic acid is inactive. In the present work, a theoretical approach was used to explain such differences, using Austin Model 1 (AM1) and density functional theory (DFT)/ Becke, three-parameter, Lee-Yang-Parr (B3LYP) approaches, and AutoDock Vina calculations. The initial results showed no significant differences between structural and electronic properties. On the other hand, studies of the geometry of molecular clusters with both compounds revealed significant differences. Melaleucic acid clusters were shown to be stable enough to influence the substrate-protein interaction, unlike betulinic acid, which was unable to form clusters comparable to melaleucic acid ones. The present study suggests the molecular clusters as a new factor that has a great influence on the mechanism of biomolecular activity.

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