Computational quest for finding potential Ebola VP40 inhibitors: a molecular docking study

Interaction of Ebola virus matrix protein VP40 with RNA is crucial in the early infection stage to facilitate the transcription of the viral gene. Thus, VP40 is a promising target to inhibit the Ebola virus from spreading. This study aims to identify and optimize ligands that can potentially block the VP40-RNA binding site. A total of 42 compounds from previously studied ligands from the literature were simulated against the RNA binding site using Autodock Vina. The top ten ligands were used as templates for similarity search in ZINC database followed by structured-based virtual screening. Then, the ADME properties of the top compounds were predicted computationally using SwissADME server. Our results showed that Q-96 (ZINC ID: 1338855) is the best docked compound with binding free energy of -7.5 kcal/mol. The compound also has satisfactory ADME properties prediction with good lipophilicity value, moderate water solubility and high gastrointestinal absorption. Besides, this ligand does not violate any drug likeness rules as well as no PAINS and Brenk alerts, indicate it has the properties as a drug. Thus, it is worth to carry out further investigations on this structure more in silico as well as in vitro and in vivo levels towards finding the treatment for Ebola virus disease

Chemical composition and antibacterial activity of essential oils from three aromatic plants of the Zingiberaceae family in Malaysia

The essential oils of Boesenbergia rotunda (Temu Kunci), Curcuma mangga (Temu Pauh) and Kaempferia galanga (Cekur) were extracted using steam distillation, and the main constituents of the essential oils were analysed using gas chromatography-mass spectrometry (GC-MS). More than 10 constituents were identified in each essential oil. The main compounds in B. rotunda were nerol (39.6%) and L-camphor (36.0%), whereas ethyl-(E)-3-(4-methoxyphenyl)prop-2-enoate (57.2%) and ethyl cinnamate (39.1%) were identified in K. galanga. C. mangga contained mainly L-beta-pinene (95.6%). Antibacterial activity was assessed using the disc diffusion method and the minimum inhibitory concentration (MIC) was determined. The most active essential oil for all selected Gram-positive (Staphylococcus aureus and Bacillus cereus) and Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli) was B. rotunda (inhibition zone of 10.3–16.0 mm), followed by C. mangga (inhibition zone of 7.33–12.3 mm). The essential oil extracted from K. galanga exhibited no antibacterial activity against any of the bacteria tested. B. rotunda showed higher antibacterial activity than C. manga, with MIC values of 1.3 × 10–2 μl ml–1 (S. aureus), 2.6 × 10–2 μl ml–1 (P. aeruginosa and E. coli) and 0.66 × 10–2 μl ml–1 (B. cereus) compared to MIC values of 2.6 × 10–2 μl ml–1 (S. aureus and B. cereus) and 5.3 × 10–2 μl ml–1 (P. aeruginosa and E. coli) for C. mangga