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COVID-19 is a significant worldwide health concern. The exaggerated immune response known as the "cytokine storm" is a key factor in this illness, and there are potential ways to address it. Janus kinase (JAK) inhibitors are a type of medication that might reduce inflammation and improve the body's production of antibodies. Pharmacokinetic profiles, toxicity characteristics, biological activities prediction, and molecular docking simulation will be conducted to discover, assess, and investigate the molecular interactions of Christinin compounds, including Christinin-A, Christinin-B, Christinin-C, and Christinin-D derived from Ziziphus spina-christi leaves as Janus kinase (JAK) inhibitors using bioinformatics approaches. Based on the molecular docking simulation, it can be concluded that the Christinin compound has a molecular interaction with Janus Kinase (JAK). However, Christinin-A and Christinin-C compounds have better affinity than Christinin-B and Christinin-D compounds, with binding free energy values of -7.59 kcal/mol and -5.37 kcal/mol, respectively. Therefore, these two compounds can be used as candidates for Janus Kinase (JAK) inhibitors in preventing hyperinflammation in the COVID-19 infectious disease. [ABSTRACT FROM AUTHOR]

Antinociception is the body's response that acts to block the detection of pain or injuries natural products used as analgesic drugs in traditional medicine are also being explored for their antinociceptive activity. Lannea coromandelica is one of the plants reported to be able to provide nociception effects in vitro and in vivo, but the molecular insight of this herb has not been studied until now. The aim of this research was to study the mechanism of the active metabolites of L. Coromandelica as an antinociceptive using an in silico approach. The method used is molecular docking and dynamics simulation. The selected receptors were the COX-1 receptor (PDB ID 2OYE) and COX-2 receptor (PDB ID 6COX), then bioactive compounds were obtained from the natural compound database KNApSAcK. The results showed that one of the bioactive compounds, namely the compound with the code C14368, showed a docking binding energy that was close to the COX-2 co-crystal. Then from the results of molecular dynamic analysis for 100 ns, it is known that the ligand exhibits stability similar to the co-crystal ligand against the COX-2 receptor. These results indicate the potential of the active metabolite of L.coromandelica as an antinociceptive agent. [ABSTRACT FROM AUTHOR]

Petrocelinum crispum leaves have Furocoumarin as an antimicrobial agent. In this present research, we examine the inhibitory activity of Parsley leaves fractions against Malassezia furfur by disc diffusion paper methods, determine the metabolite contents by LC-MS, and predict the biological activity and toxicity by in silico PASS Prediction. The inhibitory activity of both ethyl acetate and hexane fractions gave medium inhibition at concentrations of 0.15g/ml and 0.3g/ml, respectively. The metabolite contents were revealed by LC-MS, and the PASS prediction showed that the metabolite compounds identified have good biological activity and the xanthotoxin compound has shown nontoxic effects on the skin surface. Concluded that the ethyl acetate fraction showed better inhibition on the growth of Malassezia furfur by moderate category. The stigmastan-3,6-dione and aviprin metabolites were considered the most important metabolites on inhibitory activity predict by PASS prediction, and the xanthotoxin was considered important because of the non-toxic effects. [ABSTRACT FROM AUTHOR]

In Indonesia, Morinda citrifolia (Rubiaceae) fruit has been traditionally used to treat various diseases. A previous study confirmed the presence of flavonoids, terpenoids, alkaloids, and steroids in the ethanol and hexane extracts of M. citrifolia fruit. Our work studied the molecular interaction of β-sitosterol and stigmasterol isolated from the fruit of this plant with a-amylase, a-glucosidase, PPAR-γ, and DPP-IV. The X-ray crystal structures of the proteins were downloaded from RCSB Protein Data Bank (https://www.rcsb.org/). The 3D structure of the ligands was obtained from the PubChem Compound databases (https://pubchem.ncbi.nlm.nih.gov/), subjected to energy minimization using the MMFF94 forcefield partial charges, and the torsions were set to default in the AutoDock tools program. The ligands were docked to the active binding site of the proteins. The results indicated that both stigmasterol and β-sitosterol could occupy all binding sites of the proteins, but the best interaction (indicated by docking score) is with a-amylase (better than that of acarbose) and a-glucosidase (weaker to that of acarbose). In DPP-IV, β-sitosterol occupies the S2 extensive subsite, similar to teneligliptin, a DPP-IV inhibitor. Stigmasterol builds one hydrogen bond with Val207 and occupies a similar location with β-sitosterol. β-sitosterol also interacts with Glu343 similarly as chiglitazar, a full agonist of PPAR-γ. Thus, β-sitosterol might be able to be further developed as an anti-T2DM drug candidate by inhibiting a-amylase, a-glucosidase, DPP-IV, as well as activating PPAR-γ. [ABSTRACT FROM AUTHOR]