RESUMO
Superalkalis (SAs) are exotic clusters having lower ionization energy than alkali atoms, which makes them strong reducing agents. In the quest for the reduction of diatomic molecules (X2 ) such as N2 , O2 , and H2 using Møller-Plesset perturbation theory (MP2), we have studied their interaction with typical superalkalis such as FLi2 , OLi3 , and NLi4 and calculated various parameters of the resulting SA-X2 complexes. We noticed that the SA-O2 complex and its isomers possess strong ionic interaction, which leads to the reduction of O2 to O2 - anion. On the contrary, there are both ionic and covalent interactions in SA-N2 complexes such that the lowest energy isomers are covalently bonded with no charge transfer from SA. Further, the interaction between SA and H2 leads to weakly bound complexes, which results in the adsorption of H2 molecules. The nature of interaction is found to be closely related to the electron affinity of diatomic molecules. These findings might be useful in the study of the activation, reduction, and adsorption of small molecules, which can be further explored for their possible applications.
RESUMO
Introduction: The flavivirus NS5, a non-structural protein of Japanese Encephalitis Virus (JEV), a serious deadly human pathogen responsible for epidemics in South East Asia, consists of N-terminal methyl transferase (MTase) domain and RNA-dependent RNA polymerase (RdRp) is known for unique viral genome replication and cap formation activity. S-adenosyl executes a crucial function in these viral activities. S-adenosyl derivatives are chosen as potential binders with the MTase domain of NS5 based on MM and docking studies. Methods: MM GBSA (Generalized Born Surface Area) simulation were performed to evaluate the binding energy, following the 100 nanosecond (ns) production MD simulation in the periodic boundary condition (PBC) for the selected docked ligands with NS5. Quasi-harmonic entropy of the ligands was also calculated with semi-empirical calculations at the PM3/PM6 level supporting docking and MM-GBSA results. Results and discussion: The residue-wise decomposition energy reveals that the key hydrophobic residues Gly 81, Phe 133, and Ile 147 in the RdRp-MTase interface, indicate the biological relevance. These residues act as the key residue stabilizer, binding vigorously with S-Adenosyl derivatives in the vicinity of the interface between the MTase domain and RdRp. This paves the way for the other potential drug as an inhibitor for the enzymatic activity of the NS5.
RESUMO
The world's most challenging environmental issue is climate change. Agricultural productivity and nutritional quality are both substantially threatened by extreme and unpredicted climate events. To develop climate resilient cultivars, stress tolerance along with the grain quality needs to be prioritized. Present study was planned to assess the effect of water limitation on seed quality in lentil, a cool season legume crop. A pot experiment was carried out with 20 diverse lentil genotypes grown under normal (80% field capacity) and limited (25% field capacity) soil moisture. Seed protein, Fe, Zn, phytate, protein and yield were recorded in both the conditions. Seed yield and weight were reduced by 38.9 and 12.1%, respectively, in response to stress. Seed protein, Fe, Zn, its availability as well as antioxidant properties also reduced considerably, while genotype dependent variation was noted with respect to seed size traits. Positive correlation was observed between seed yield and antioxidant activity, seed weight and Zn content and availability in stress. Based on principal component analysis and clustering, IG129185, IC559845, IC599829, IC282863, IC361417, IG334, IC560037, P8114 and L5126 were promising genotypes for seed size, Fe and protein content, while, FLIP-96-51, P3211 and IC398019 were promising for yield, Zn and antioxidant capacity. Identified lentil genotypes can be utilized as trait donors for quality improvement in lentil breeding.
