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Distichochlamys citreaM.F. Newman, a genus endemic to Vietnam, has been known by folk experiences for its biological potential, including antidiabetics. The essential oil was extracted and characterized by gas chromatography‐mass spectrometry for compositional specificity. The data was used as input for computational predictions. Gas chromatography‐mass spectrometry analysis revealed the presence of 23 natural components in the essential oil (C1‐C23); major constituents: α‐citral (C16; 21.19%), cineole (C7; 16.11%), β‐citral (C14; 16.03%), geranyl acetate (C20; 15.97%), geraniol (C15; 10.74%). Density functional theory calculation suggests C14and C15highly promising for intermolecular interactions by on their electronic configurations. Molecular docking simulation predicts the most effective inhibitors against PDB‐3AJ7 (oligo‐1,6‐glucosidase) into the order of ligand‐protein complexes: C15‐3AJ7(DS ‐11.9 kcal.mol‐1) ≈ C14‐3AJ7(DS ‐11.8 kcal.mol‐1) > C12‐3AJ7(DS ‐11.5 kcal.mol‐1) > C11‐3AJ7(DS ‐11.2 kcal.mol‐1) > C9‐3AJ7(DS ‐11.0 kcal.mol‐1). All the components are expected to be biocompatible (by QSARIS physical properties) and safe for medicinal use (by ADMET pharmacokinetics and pharmacology). Altogether, the results encourage further consideration of D. citreaM.F. Newman essential oil for further wet antidiabetic tests, especially the specification on C14(aka. β‐Citral) and C15(aka. Geraniol).

Flavonoidal derivatives sinensetin (F1), isoorientin (F2), naringenin (F3), morin (F4), daidzein (F5) were experimentally demonstrated with effectiveness against Helicobacter pylori, thus speculated for their inhibitory effects towards structures of mucin‐5AC protein (UniProtKB‐P98088) and urease (PDB‐1E9Z),and subjected for in silicoinvestigations. Their quantum properties were examined using density functional theory (DFT). The ligand‐protein inhibitability was evaluated using molecular docking simulation. Physicochemical properties were obtained from QSARIS‐based analysis in reference to Lipinski's rule of five. Pharmacokinetic parameters were assessed by ADMET‐based analysis. DFT calculations indicate that there are no abnormal bonding constraints observed. NBO analysis suggests F2and F4possessing favourable electric configurations for intermolecular inhibition. Regarding ligand‐P98088, the order for static inhibitability is F2‐P98088> F4‐P98088> F3‐P98088> F5‐P98088> F1‐P98088. Regarding ligand‐1E9Z, the corresponding order follows: F2‐1E9Z≈ F4‐1E9Z> F5‐1E9Z> F3‐1E9Z≈ F1‐1E9Z. QSARIS‐based analysis reveals that all the candidates are highly bio‐compatible. ADMET‐based analysis specifies F2as being safe and suitable for the use as orally administrated drugs. The results encourage further investigations for more in‐depth mechanisms and experimental validations, such as in vitroenzyme assays or clinical trials.

Baloxavir marboxil (D1), Baricitinib (D2), Galidesivir (D3), Nitazoxanide (D4), and Oseltamivir (D5) are well‐known performing broad‐spectrum activity against a variety of viruses, thus holding high potentiality towards SARS‐CoV‐2. Quantum properties were examined using density functional theory (DFT). The inhibitability of the drugs towards Angiotensin‐converting enzyme 2 (ACE2) and SARS‐CoV‐2 main protease (6LU7) was evaluated by molecular docking simulation, while their bio‐compatibility was justified by physicochemical properties obtained from QSARIS‐based analysis in reference to Lipinski's rule of five. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. Given ligand‐ACE2 systems, the inhibitory effectiveness follows the order D3‐ACE2> D4‐ACE2> D2‐ACE2> D5‐ACE2> D1‐ACE2; and the corresponding order for ligand‐6LU7 systems is D2‐6LU7> D4‐6LU7> D3‐6LU7> D5‐6LU7> D1‐6LU7. Galidesivir is predicted as the most effective inhibitor towards both targeted protein structures (DSaverage‐13.1 kcal.mol‐1) and the most bio‐compatible molecule (Mass 264.9 amu; LogP ‐0.9; Polarisability 26.8 Å3). The theoretical screening suggests all drugs, especially Galidesivir (D3), promising for treatment of SARS‐CoV‐2 infection and encourages in‐related clinical trials.

Piper nigrumL. (black pepper) is highly susceptible to many infectious diseases, especially foot rot caused by Phytophthora capsici andyellow disease caused by Fusarium sporotrichioides. The inhibitability of silver‐carbene Ag‐NHCand di‐silver‐carbene Di‐Ag‐NHCcomplexes on protein 6KD3 in Phytophthora capsiciand protein 1JFA in Fusarium sporotrichioideswas theoretically investigated using molecular docking simulation. The results reveal that both Ag‐NHCand Di‐Ag‐NHCperforming strong inhibitory effects towards both proteins. Docking score energy values regarding [Ag‐NHC]‐6KD3and [Di‐Ag‐NHC]‐6KD3are ‐11.2 and ‐11.7 kcal.mol‐1. The corresponding figures for [Ag‐NHC]‐1JFAand [Di‐Ag‐NHC]‐1JFAare ‐11.1 and ‐13.4 kcal.mol‐1. Also, analysis on hydrogen bonding, interaction distance, and van der Waals interactions formed in the inhibitory systems indicates good site‐site binding between amino acids of the targeted proteins and the carbene molecules. This study introduces Ag‐NHCand Di‐Ag‐NHCcomplexes as potential candidates for prevention of infection caused by Phytophthora capsiciand Fusarium sporotrichioides, thus mitigate the impacts on the production of black pepper.

Laboratory experiments were carried out to identify the chemical composition of Cordyceps militarisand reveal the first evidence of their Alzheimer-related potential. Liquid chromatography–mass spectrometry analysis identified 21 bioactive compounds in the ethanol extract (1–21). High-performance liquid chromatography quantified the content of cordycepin (0.32%). Bioassays revealed the overall anti-Alzheimer potential of the extract against acetylcholinesterase (IC50= 115.9 ± 11.16 µg mL−1). Multi-platform computations were utilized to predict the biological inhibitory effects of its phytochemical components against Alzheimer-related protein structures: acetylcholinesterase (PDB-4EY7) and β-amyloid protein (PDB-2LMN). In particular, 7is considered as a most effective inhibitor predicted by its chemical stability in dipole-based environments (ground state − 467.26302 a.u.; dipole moment 11.598 Debye), inhibitory effectiveness (DS¯− 13.6 kcal mol−1), polarized compatibility (polarizability 25.8 Å3; logP− 1.01), and brain penetrability (logBB − 0.244; logPS − 3.047). Besides, 3is promising as a brain-penetrating agent (logBB − 0.257; logPS − 2.400). The results preliminarily suggest further experimental attempts to verify the pro-cognitive effects of l(−)-carnitine (7).