Muhammad Andre Reynaldi

Coconut shell liquid smoke contains various volatile compounds with potential biological activities that can be explored through computational approaches. This study aimed to predict the potential biological activities of volatile compounds identified in coconut shell liquid smoke using the PASS Online platform as an initial computational screening approach to identify promising natural bioactive compounds for further pharmacological investigation and drug discovery. Five representative volatile compounds reported in previous studies, namely 2-hydroxymethylphenol, 3-methoxybenzene-1,2-diol, 2-methoxyphenol, 2,6-dimethoxyphenol, and 4-methyl-1,2-benzenediol, were selected for analysis. Prediction of biological activities was performed using PASS Online based on the probability of activity (Pa) and probability of inactivity (Pi) values. The results showed that all compounds exhibited high potential biological activities with Pa values above 0.900. The dominant predicted activities included aspulvinone dimethylallyltransferase inhibitor, feruloyl esterase inhibitor, JAK2 expression inhibitor, membrane integrity agonist, and ubiquinol-cytochrome-c reductase inhibitor. Several compounds also demonstrated potential activities related to anti-inflammatory and antimicrobial mechanisms. The predicted activity profiles suggest that volatile phenolic compounds in coconut shell liquid smoke may represent promising candidates for further bioactivity exploration. However, these computational predictions require experimental validation through in vitro and in vivo studies before their biological potential can be confirmed.

Oxidative stress plays a critical role in the progression of various degenerative diseases through increased production of reactive oxygen species (ROS), driven in spart by the activity of redox related enzymes such as NADPH:FMN oxidoreductase. Bioactive compounds from jackfruit leaves are known to possess antioxidant potential, yet their molecular mechanisms against specific enzymatic targets remain insufficiently elucidated. This study aimed to evaluate the potential interaction of jackfruit leaf flavonoids morin, oxyresveratrol, and artocarpin with NADPH:FMN oxidoreductase using molecular docking analysis. The 1BKJ protein structure was prepared following standard protocols, and all ligands were optimized prior to performing redocking for method validation. AutoDock Vina 1.2.7 was employed with a 20×20×20 Å grid box area. Redocking produced an RMSD of 0.1469 Å, confirming the reliability of the docking parameters. Docking results revealed that morin (–7.848 kcal/mol) and oxyresveratrol (–7.577 kcal/mol) exhibited stronger binding affinities compared with vitamin C (–5.713 kcal/mol) and artocarpin (–5.577 kcal/mol). The dominant interactions involved Arg15, Arg169, Tyr128, Tyr199, and Tyr200, residues that contribute to the stabilization of ligand protein complexes in silico and may be located near functionally relevant regions associated with redox activity. These findings suggest that jackfruit leaf flavonoids may serve as promising candidates for further investigation as potential modulators of redox related enzymes based on predictive in silico evidence.

Vitamin C is one of the micronutrients needed and cannot be synthesized by the human body so it needs intake from the outside such as fruits. Mandarin oranges are one of the sources of vitamin C that is widely circulated in Pontianak City. This fruit can be available in both fresh and canned form. However, the heating process during the processing of canned fruit can damage the vitamin C content in it. Therefore, an analysis is needed to compare vitamin C levels in fresh and canned mandarin fruits. The methods used were in the form of tube tests using FeCl3, KMnO4, and I2, as well as quantitative tests using uv-vis spectrophotometry. The results showed that the two positive samples contained vitamin C with a level of 78.56912152 mg/100 g in the fresh sample and 31.95655685 mg/100 g in the canned sample. Thus, it can be concluded that the vitamin C level in fresh mandarin oranges is higher than in canned mandarin oranges.

This study aims to determine the antiobesity activity of Calophyllum soulattri leaves extract (CSLE) on high fat diet-fed rats (HFD) and to predict the molecular docking and pharmacokinetics of selected compounds of Calophyllum soulattri to fat mass and obesity-associated protein (FTO). Daily body weight, organ, carcass fat (renal and anal), body mass index, total cholesterol, and total triglyceride levels were observed after CSLE was given orally for 50 days. Furthermore, body mass index of a CSLE dose of 50 mg/kgbw, 100 mg/kgbw and orlistat (120 mg/kgbw) group are 0.68, 0.57 and 0.52, respectively. The total body weight of the CLSE dose of 100 mg/kgbw group showed the lowest percentage change, followed by a CLSE dose of 50 mg/kgbw compared to the normal and positive control group. The carcass fat index of CSLE dose of 100 mg/kgbw was not significantly different from orlistat, which was in line with its total cholesterol level and triglyceride (p < 0.05). The binding affinity of selected compounds from Calophyllum soulattri (friedelin, caloxanthone B, macluraxanthone, stigmasterol, trapezifolixanthone, dombakinaxanthone, and brasixanthone B) to FTO are –8.27, –9.74, –8.48, –9.34, –8.85, –8.68 and –9.39 kcal/mol, which are better than that of orlistat at –4.80 kcal/mol. The molecular dynamics simulation showed that the interaction between Caloxanthone B compounds and obesity receptors was relatively stable. Lipinski’s rule determined the absorption percentage of all compounds above 90% with good drug-likeness. The results showed the potential of CSLE as an antiobesity drug candidate.

Songga (Styrchnos lucida R.Br) is a plant that has potential to be developed as an anti-breast cancer against. This study was conducted to predict the secondary metabolite derived from songga, which potential as anti-breast cancer through inhibition of estrogen receptor-α. A molecular docking study was carried out using Autodock Vina assisted by AutodockTool and Biovia Discovery Studio. The study used estrogen receptor-α as a protein and ten compounds from songga as ligands. The 3D structure of estrogen receptor-α and ten ligands were obtained from Protein Data Bank and the PubChem database. The result revealed that strychnine N-oxide is the compound that has the lowest free binding energy and inhibition constant with the value 9.6 kcal/mol and 0.09 µM, respectively. This indicated that strychnine N-oxide has an excellent affinity for estrogen receptor-α. Thus, this compound is predicted to inhibit the estrogen receptor-α and can be developed as anti-breast cancer. However, further investigations such as molecular dynamics simulation, in vitro and in vivo assays should be undertaken.