Competitive interactions in two different plant species: Do grassland mycorrhizal communities and nitrogen addition play the same game?

In the Tibetan Plateau grassland ecosystems, nitrogen (N) availability is rising dramatically; however, the influence of higher N on the arbuscular mycorrhizal fungi (AMF) might impact on plant competitive interactions. Therefore, understanding the part played by AMF in the competition between Vicia faba and Brassica napus and its dependence on the N-addition status is necessary. To address this, a glasshouse experiment was conducted to examine whether the grassland AMF community's inocula (AMF and NAMF) and N-addition levels (N-0 and N-15) alter plant competition between V. faba and B. napus. Two harvests took day 45 (1st harvest) and day 90 (2nd harvest), respectively. The findings showed that compared to B. napus, AMF inoculation significantly improved the competitive potential of the V. faba. In the occurrence of AMF, V. faba was the strongest competitor being facilitated by B. napus in both harvests. While under N-15, AMF significantly enhanced tissue N:P ratio in B. napus mixed-culture at 1st harvest, the opposite trend was observed in 2nd harvest. The mycorrhizal growth dependency slightly negatively affected mixed-culture compared to monoculture under both N-addition treatments. The aggressivity index of AMF plants was higher than NAMF plants with both N-addition and harvests. Our observation highlights that mycorrhizal associations might facilitate host plant species in mixed-culture with non-host plant species. Additionally, interacting with N-addition, AMF could impact the competitive ability of the host plant not only directly but also indirectly, thereby changing the growth and nutrient uptake of competing plant species.

Identification of natural marine compounds as potential inhibitors of CDK2 using molecular docking and molecular dynamics simulation approach.

The multifunctional enzyme cyclin-dependent kinase 2 (CDK2) protein is essential for cell proliferation, transcription and modulation of the cell cycle. There is a dysfunction that is connected to various diseases, such as cancer, making it an important treatment target in oncology and beyond. The goal of this study is to identify novel CDK2 ATP binding site inhibitors using in silico drug designing. To find competitive inhibitors for the ATP site, molecular docking, molecular dynamics (MD) simulation and free-binding energy calculations were used. Natural compounds retrieved from marine sources (fungi and algae) were docked against protein, and the best-binding compounds were further evaluated using MD simulations. LIG1, LIG2 and LIG3 (ΔGPB = -19.98, -15.82 and -12.98 kcal/mol, respectively) were placed in the top positions based on their overall binding energy calculated using MMPBSA approach. Stability of the complexes was confirmed by carefully analyzing the rmsd and rmsf patterns retrieved from the MD trajectories. Several residues and areas (Leu124, Val123, Phe80, Leu83, Glu81, Arg 126, Asn132, Leu134, Gln131, Lys88 and Glu195) appear to be critical for inhibitor retention across the active pocket, according to RMSD and RMSF. The dynamics of the ligands inside the active pocket were mapped using principle component analysis. It has been observed that LIG1-3 appear to be the best possible inhibitors due to their high binding energies, interaction pattern and retention inside the active pocket.Communicated by Ramaswamy H. Sarma.