In-silico Studies of Usnic Acid against DENV-3 Methyltransferase

There is currently no antiviral medication for dengue, a highly fatal tropical infectious disease spread by the Aedes aegypti and Aedes albopictus mosquitoes. The most conserved of the four Dengue serotypes and an essential element in viral replication, Dengue NS5 MTase is a promising therapeutic target. Applying in-silico techniques such as molecular docking, pharmacokinetics, and pharmacophore analysis, we intend to discover novel inhibitors against Dengue NS5 MTase from Usnic acid. In the end, the docking results indicated that usnic acid had satisfactory docking values of -9.3 kcal/mol. We were able to confirm that the usnic acid had higher potential scores in docking and bound amino acids than the reference compound during our in-silico evaluation. Molecular docking, pharmacokinetics, and pharmacophore evaluations revealed that usnic acid has high pharmacological potential. Additionally, we anticipate that the testing in vitro and in vivo of usnic acid would indicate potential medicinal benefits

Microscopy and Chemical Composition of Healthy and Resinous Wood from the Agarwood-Producing Species, Aqualaria Beccariana

Aquilaria beccariana is a vulnerable Malaysian agarwood-producing species due to illegal harvesting and indiscriminate deforestation. Despite its current conservation status, the chemical profiling of this valuable species is seemingly non-existent. The current study aimed to evaluate the morphological characteristics of A. beccariana wood and identify the volatile chemical compounds of its wood and essential oil. The field emission scanning electron microscope (FESEM) was used to study the wood morphology, while gas chromatography with flame ionization detection and gas chromatography coupled with mass spectrometry was used. The FESEM analysis revealed that vessel pits were distinct in the healthy wood samples but hardly visible in the resinous wood sample. The monoterpene, sesquiterpenes, and sesquiterpenoid were detected, whereby 35 constituents were from the resinous wood sample, which consisted of 15.29% sesquiterpenes and 50.68% sesquiterpenoid. The major compounds were kessane, α-longipinene, α-curcumene, eudesmol, and epi-α-bisabolol. Approximately 32 compounds were identified in the essential oil sample, comprising 36.69% of sesquiterpenes and 49.58% of sesquiterpenoids. The principal compounds were 7-epi-γ-eudesmol, γcadinene, allo-aromadendrene, kessane, and nor-ketoagarofuran. This study provides valuable information on the volatile chemical compound profiles of A. beccariana; thus, it would further contribute to the search for potential chemical markers for species detection and agarwood classification efforts

Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology

Since the first prevalence of COVID-19 in 2019, it still remains the most devastating pandemic throughout the world. The current research aimed to find potential natural products to inhibit the novel coronavirus and associated infection by MD simulation and network pharmacology approach. Molecular docking was performed for 39 natural products having potent anti-SARS-CoV activity. Five natural products showed high binding interaction with the viral main protease for the SARS-CoV-2 virus, where 3β,12-diacetoxyabieta-6,8,11,13 tetraene showed stable binding in MD simulation until 100 ns. Both 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A targeted 11 common genes that are related to COVID-19 and interact with each other. Gene ontology development analysis further showed that all these 11 genes are attached to various biological processes. The KEGG pathway analysis also showed that the proteins that are targeted by 3β,12-diacetoxyabieta-6,8,11,13 tetraene and tomentin A are associated with multiple pathways related to COVID-19 infection. Furthermore, the ADMET and MDS studies reveals 3β,12-diacetoxyabieta-6,8,11,13 as the best-suited compound for oral drug delivery

Gas chromatography mass spectrometry couple with quadrupole time-of-flight (GC-QTOF MS) as a powerful tool for profiling of oxygenated sesquiterpenes in agarwood oil

Agarwood (Aquilaria malaccensis) is very well known as the most expensive wood in the world due to its wide applications in perfumery, cosmetic traditional medicine, and religious ceremonies. The study aimed to give an in-depth characterisation focusing on marker compounds in A. malaccensis from different places in Malaysia. The establishment of an oxygenated sesquiterpenes chemical profile of the fungus-infected agarwood oil was achieved by gas chromatography mass spectrometry (GC–MS) coupled with quadrupole time (QTOF) technique. Aroma compounds were identified as sesquiterpenes and oxygenated sesquiterpenes where agarospirol was found in samples of all locations (3.12%, 3.54%, 3.36% and 2.26% from Melaka, Pahang, Kelantan A and Kelantan B respectively) and also N-hexadecanoic acid as one of the major compounds. Both compounds were further isolated by Prep-GC and confirmed by NMR. This study provides a reference for agarwood oil analysis from different origins in Malaysia

In Silico Functional and Structural Insight of Prenylated Pyrazolocurcumin Derivative Associated with the PGE2 Inhibition through mPGES-1 Blocking

The search of novel mPGES-1 lead inhibitors has recently become subject of interest to medicinal chemists due to the safety in comparison to existing NSAIDs such as coxibs drugs. The recent published work revealed that prenylated pyrazolocurcumin derivative as mPGES-1 has been sucessfully designed and synthesized through computational guided 3D-QSAR approach. To improve our understanding, the present paper aimed to develop in silico functional and structural insight of the compound including pharmacophore mapping, molecular electrostatic potential (MEP) simulation using Density Functional Theory (DFT) and druglikeness prediction associated with PGE2 suppression through mPGES-1 blocking. The data collected from computational modelling studies provide important insight on the molecular conformation and further shed light towards structural modification of the future novel mPGES-1 inhibitors