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Drought is a major problem worldwide for agriculture, horticulture, and forestry. In many cases, major physiological and biochemical changes occur due to drought stress. The plant’s response to drought stress includes a set of systems for intracellular regulation of gene expression and inter-tissue and inter-organ signaling, which ultimately leads to increased stress tolerance. Meanwhile, the role of plant growth-promoting bacteria in improving many harmful consequences of drought stress has been discussed. One of the new ways to increase tolerance to drought stress in plants is drug design using methods based on computer analysis, bioinformatics, pharmacokinetics, and molecular docking. The present study aimed to identify volatile and non-volatile compounds involved in drought tolerance using molecular docking methods. In this research, among the volatile and non-volatile compounds effective in increasing growth and inducing drought tolerance, compounds that have a high affinity for interacting with the active site of late embryogenesis abundant (LEA) protein were identified through molecular docking methods, and it was presented as a suitable inhibitor for this protein. Based on the docking results, the inhibition potentials of the studied compounds differed, and the most vital interaction in the case of LEA 3 protein was related to the gibberellic acid compound, whose energy is equivalent to −7.78 kcal/mol. Due to the basic understanding of many mechanisms operating in the interactions of plants and bacteria, it is expected that the practical use of these compounds will grow significantly in the coming years, relying on pharmacokinetic methods and molecular docking.

Nanoparticles have gained considerable attention during the present millennium due to its unique properties and usage of same in all the scientific fields. The present study was aimed to phyto-fabricate zinc oxide nanoparticles (ZnO NPs) from Sida acuta and evaluate its antioxidant and photocatalytic activity against the dye victoria blue (VB). The phyto-fabricated ZnO NPs when subjected for physico-chemical characterization showed an absorbance peak at 373 nm and was spherical in nature. Strong and well-distinguished sharp peaks were noticed in X-ray diffraction analysis with an average size of ∼32.82 nm calculated through Scherrer’s formula. The size was also authenticated through dynamic light scattering analysis and transmission electron microscopy. The Fourier transform-infrared spectroscopy confirmed that the phyto-constituents of the plant extract served as capping/stabilizing agents during the synthesis of ZnO NPs. The atomic force microscopy studies on morphology and geometrics of the synthesized particles indicated that particles were monodispersed with colour difference. In addition, the surface area of ZnO NPs measured by Braunauer–Emmett–Teller experimental studies for adsorption isotherms was found to be 7.364 m2·g−1. The antioxidant efficacy of the phyto-fabricated ZnO NPs offered concentration-dependent antioxidant activity with an IC50 value of 0.74 mg·mL−1. Further, the VB (9 mM) dye degradation studies using the phyto-fabricated ZnO NPs (0.75 g·L−1) resulted in dye degradation of 93% at 40 min in natural sunlight. Further, the reuse and recycling of the photocatalyst for dye degradation offered 70.25% dye degradation ability within 40 min exposure to sunlight at the fifth cycle of reusability thereby indicating effective dye degradation ability of the phyto-fabricated ZnO NPs from the aqueous leaf extract of S. acuta.

Background: Coronavirus disease 2019 (COVID-19) has caused a global pandemic with a high mortality and morbidity rate worldwide. The COVID-19 vaccines that are currently in development or already approved are expected to provide at least some protection against the emerging variants of the virus, but the mutations may reduce the efficacy of the existing vaccines. Purified phytochemicals from medicinal plants provide a helpful framework for discovering new therapeutic leads as they have long been employed in traditional medicine to treat many disorders., Objective: The objectives of the study are to exploit the anti-HIV bioactive compounds against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through molecular docking studies and to evaluate the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of potential compounds., Methods: Molecular docking was performed to study the interaction of ligands with the target sites of RdRp protein (PDB: 6M71) using AutoDock Vina. The ADMET properties of potential compounds were predicted using the pkCSM platform., Results: A total of 151 phytochemicals derived from the medicinal plants with recognized antiviral activity and 18 anti-HIV drugs were virtually screened against COVID-19 viral RdRp to identify putative inhibitors that facilitate the development of potential anti-COVID-19 drug candidates. The computational studies identified 34 compounds and three drugs inhibiting viral RdRp with binding energies ranging from -10.2 to -8.5 kcal/mol. Among them, five compounds, namely Michellamine B, Quercetin 3-O-(2'',6''-digalloyl)-beta-Dgalactopyranoside, Corilagin, Hypericin, and 1,2,3,4,6-Penta-O-galloyl-beta-D-glucose residues, bound efficiently with the binding site of RdRp. Besides, Lopinavir, Maraviroc, and Remdesivir drugs also inhibited SARS-CoV-2 polymerase. In addition, the ADMET properties of top potential compounds were also predicted in comparison to the drugs., Conclusion: The present study suggested that these potential drug candidates can be further subjected to in vitro and in vivo studies that may help develop effective anti-COVID-19 drugs., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)