The effect of ascorbic acid and bio fertilizers on basil under drought stress.

Evaluate the effect of ascorbic acid application and coexistence of Mycorrhiza fungus and Azospirillium on basil (Ocimum basilicum L.) under drought stress. This experiment was performed as a split factorial in a randomized complete block design with three replications in the crop year 2017-2018 in Shahriar, Iran. In this experiment, irrigation was the main factor in three levels, including drought stress based on 40-70-100 mm from the evaporation pan of class A. Biofertilizer including growth-promoting bacteria (Azospirillium) and mycorrhiza fungus in four levels, including a(Non-consumption) B (Seeds of growth-promoting bacteria (Azospirillium)) C (Consumption of mycorrhiza fungus as seeds) D (Concomitant use of growth-promoting bacteria Azospirillium with mycorrhiza fungi as seeds) and ascorbic acid in two levels of foliar application, including A (Absence Application of ascorbic acid) and B (Application of ascorbic acid (two days after irrigation treatment)) was considered as a factorial factor. The results showed that the highest biological yield was obtained in drought stress of 40 mm and application of biological fertilizers in the form of mycorrhiza application with an average of 3307.1 kg/ha, which was about 70% more than 100 mm evaporation stress and no application of biological fertilizer. The use of ascorbic acid under drought stress conditions improved by 10%, the essential oil using ascorbic acid evaporated under drought stress conditions of 100 mm. As a general conclusion, the use of ascorbic acid and Mycorrhiza + Azospirillium biological fertilizer improved the quantitative and qualitative characteristics of basil under drought stress.

First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids.

With the growing potential applications of nanoparticles in biomedicine especially the increasing concerns of nanotoxicity of gold nanoparticles, the interaction between protein and nanoparticles is proving to be of fundamental interest for bio-functionalization of materials. The interaction of glycine (Gly) amino acid with Au32 fullerene was first investigated with B3LYP-D3/TZVP model. Several forms of glycine were selected to better understand the trends in binding nature of glycine interacting with the nanocage. We have evaluated various stable configurations of the Gly/Au32 complexes and the calculated adsorption energies and AIM analysis indicate that non-Gly, z-Gly and also tripeptide glycine can form stable bindings with Au32 at aqueous solution via their amino nitrogen (N) and/or carbonyl/carboxyl oxygen (O) active sites. Furthermore, cysteine, tyrosine, histidine and phenylalanine amino acids bound also strongly to the Au32 nanocage. Electronic structures and quantum molecular descriptors calculations also demonstrate the significant changes in the electronic properties of the nanocage due to the attachment of selected amino acids. DFT based MD simulation for the most stable complex demonstrate that Gly/Au32 complex is quite stable at ambient condition. Our first-principles findings offer fundamental insights into the functionalization of Au32 nanocage and envisage its applicability as novel carrier of the drugs.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers.

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of Density Functional Theory (DFT) calculations. The energetics and geometrical parameters of the considered systems have been explored at the GGA-PBE level in combination with Grimme's empirical dispersion corrections with Becke-Johnson damping, the DFT-D3(BJ) method. Based on the obtained results, we found that both the glycine molecule and its zwitterionic conformation tend to be chemisorbed onto the surface of h-SiC (Eads ranges from -1.01 to -1.319 eV) while the types of interactions are recognized to be of non-covalent nature for the case of graphene (Eads ranges from -0.121 to -0.345 eV) and h-BN (Eads ranges from -0.103 eV to -0.325 eV) systems. Moreover, the empirical dispersion corrections applied in these calculations significantly improved the results and confirmed the crucial role of dispersion corrections in obtaining reliable geometries and adsorption energies. Our findings revealed that the electronic properties of the considered systems did not change during the adsorption process and these monolayers preserve their inherent electronic properties as they interact with the glycine molecule. Using the SMD implicit solvation model, the effect of solvation has also been evaluated by re-optimizing the structures within a medium with a dielectric constant of 78.39 (liquid water) and it has been shown that the strength of the interaction between the glycine conformers and hexagonal sheets has decreased. The accuracy of the obtained values has been evaluated by some benchmark calculations at the hybrid PW6B95 level of theory and reasonable consistency is found between the results of the PBE-D3 method and our benchmark system. In summary, h-SiC exhibited the highest affinity toward glycine conformers and gained an important edge over other monolayers. Our findings would actively encourage experimentalists to explore the potential applications of these materials in drug delivery, biofunctionalization of nanostructured monolayers as well as electronic and nanosensor devices.