No abstract

Table S1. Databases and software used and their detailed information. Database Name Version Website links References NCBI database Update 2021 https://www.ncbi.nlm.nih.gov/ [1] BLAST database

Hypertension is a disease that can increase the risk of stroke, cardiovascular, and heart failure. In this letter, we investigated the potency of active compounds of Brucea javanica (BJ) in treating hypertension by using network pharmacology combined with several in silico approaches, including molecular docking, homology modeling and molecular dynamics (MD) simulations. Twenty protein targets at the intersection of BJ and hypertension were identified by using network pharmacology. We found that peroxisome proliferator‐activated receptor gamma (PPARG) was the first‐degree rank that might strongly connect with the disease. Therefore, the tertiary structure of PPARG, generated using homology modeling, was assigned as a receptor. In docking analysis, two ligands, i. e., Javanicin and Yadanziolide A, could be potential inhibitors for PPARG due to the higher binding energy score than the control (Hydrochlorothiazide). To confirm the stability of the ligand‐receptor complex in water solvent, MD simulation was performed. We found that complexes 1 and 2 reached stable structures during the simulation indicated by no significant fluctuation in the validation parameters. Furthermore, based on the binding energies calculated by Molecular Mechanics‐Generalized Born Surface Area (MM‐GBSA), we confirm that the ligands of these complexes strongly bind to the catalytic site of the receptor. This points out the potency of these complexes as promising drugs against hypertension targeting PPARG.

The outcome of the density functional theory (DFT) technique within the supercell's framework of La2CuO4 (LCO) are reported. We evaluatedlocal dipolar fields of muon's position inside LCO assuming dipolar interaction is occurred by varying the supercell's size. We found out that the field on proposed muon's trapping positions were known to be not affected so much by supercell's size and still fairly larger than the experimental data. Our results suggest that the inclusion of quantum effects of implanted muon and the electronic spin are required to explain experimental data.

Here we report spin-alignment contributions to muon coordinate calculated utilizing density functional theory (DFT) calculation. We estimated four different antiferromagnetic (AF) spin alignments in La2CuO4. We observed small changes by adjusting spin configurations in DFT calculations. Cu-spin value of 0.61 µB is constant in all calculations. The insulating gap of 1.9 eV is unchanged in all configurations. Muon coordinate was defined as the most minimum energy in atomic potential distribution. By assuming that Cu-spin is a point dipole for each atom, internal fields for muon were calculated and compared to known experimental results.