Background: 2,3-Dihydrobenzofurans (DHB) have proposed as advantages structures, and used as chemical entresol to design small compound libraries. The present study illustrates to explore 2,3-dihydrobenzofurans(DHB) in comparison to selected some derivatives drugs by using molecular docking and molecular dynamics, as well as ADMET studies. The online database “Molinspiration online server” was used to detect the physicochemical pharmacokinetics and drug likeness score of DHB drugs. For estimation of molecular docking, six pathogens, such as Aspergillus niger (PDB id: 1kum), Candida albicans (3dra), Escherichia coli (6og7), Salmonella typhi (4k6l), Influenza (1ru7), and Hepatitis C (4tyd), were chosen due to close biological studies. Results: From Molinspiration online server has showed that DHB did not violate the “Lipinski five rule” as drugs, leading compound for molecular docking exhibited the potential interaction to the active residue. The binding affinity of DHB2 (−7.00 kcal/mol) against 3dra was higher than DHB8 (−6.40 kcal/mol) and DHB (5.70 kcal/mol) for compounds. The results of molecular docking show that the compounds mentioned in this study are not equally effective against pathogens, such as fungi, viruses, and bacteria. However, DHB2, DHB3, and DHB 8 compounds can work against almost given pathogens which results are derived from auto dock vina in terms of binding affinity around 6.00 kcal/mol, and Fire Dock has values from about 38.0 to 42.0 kcal/mol. To explore the dynamic nature of the interaction, 50 ns molecular dynamics (MD) simulation was performed on the selected protein-DHB complexes. Thus, DHB 8 has greater potential to interact for further for fungi. Conclusion: Finding from this study can play an effective role as a drug in any biological system. This study as well recommends to researchers to synthesize these DHBs for evaluation of its biological activity. Graphical

Nanocellulose has recently gained a significant level of attention from academic and industrial researchers due to its non-toxic, biocompatible, bio-degradable, low-cost, and easy availability that connects many applications. In this research, cellulose extracted from betel nut husk fiber (BNHF) was converted to nanocellulose by chemical technique to examine their potential for use as reinforcement in bio-composite applications. The cellulose isolated from BNHF was subjected to acid hydrolysis using 62% sulfuric acid under ultrasonic treatment to convert cellulose into nanocellulose. The particle size of nanocellulose was determined by particle size analyzer. The morphology, structure and thermal properties of nanocellulose were also determined by scanning electron microscope (SEM) and Fourier-transform infrared (FTIR), thermogravimetric analysis (TGA), and differential scanning calorimetric (DSC) analysis. The bio-composites of nanocellulose–polyvinyl alcohol (PVA) and cellulose–PVA were prepared with different weight percentages (1–5%) of nanocellulose and cellulose via casting methods. The tensile, thermal and morphological properties were characterized for all composites. Enhancement in the tensile, thermal, and morphological properties was found in the nanocellulose–PVA biocomposites.

The Brønsted acid-base neutralization was executed for synthesis of the anilinium carboxylate ionic liquids (ACILs), and obtained highly viscous liquids with yields about (90–94)%. These ILs were purified by distillation process and used vacuum oven, as well as characterized by FT-IR, UV spectroscopy and 1H-NMR. To evaluate the antimicrobial activity, the well diffusion method was used against eight human pathogenic bacteria, showing inhibition of zone at 13 mm–27 mm, and three fungi with result about 60%. Plus, the DFT functional from material studio 8.0 was used for evaluation of computational screening for estimating the chemical reactivity, HOMO, LUMO and HOMO-LUMO gap, recorded from -7.252 to -8.20 kcal/mol. The IL05 has showed about -6.5 kcal/mol docking score as standard inhibitor, as and higher than starting. Form AMDET properties, it has revealed that they have low toxicity, higher absorption through the biological system and non-carcinogenic. Finally, the electronegative groups, such as F, Cl and Br atoms in anion can show the higher antimicrobial activity and molecular docking score among all others while F atom containing IL05 shows the highest docking score and antimicrobial activity. However, it is concluded that rather than long large alkyl chain of anion, F atom (the highest electronegative atom) containing anion is better for biologically significance ILs.