2-(3,5-Di-tert-butyl-4-hydroxy­benzyl­sulfan­yl)-N′-(3-methoxy­benzyl­idene)acetohydrazide

The title compound, C25H34N2O3S, is a derivative of N′-benzyl­ideneacetohydrazide having substituents on the acetyl and benzylidenyl parts, and displays a planar Ccarbon­yl—NH—NCanis­yl fragment [torsion angle = 174.9 (3)°]. The –NH– unit forms an N—H⋯O hydrogen bond with the carbonyl O atom of an inversion-related mol­ecule

2-(3,5-Di-tert-butyl-4-hydroxy­benzyl­sulfan­yl)nicotinic acid

Two mol­ecules of the title compound, C21H27NO3S, are disposed about a center of inversion, generating an O—H⋯O hydrogen-bonded dimer

Di-n-butyl­ammonium 2-(3,5-di-tert-butyl-4-hydroxy­benzyl­sulfan­yl)nicotinate

The asymmetric unit of the title compound, C8H20N+·C21H26NO3S−, contains two indpendent ion pairs which are disposed about a psuedo-inversion center, generating an ammonium–carboxylate N—H⋯O hydrogen-bonded four-component cluster. In the crystal structure, adjacent clusters are linked by hydr­oxy–carboxylate O—H⋯O hydrogen bonds, forming a chain

N′-[(Biphenyl-4-yl)methyl­ene]-2-[(3,5-di-tert-butyl-4-hydroxy­benz­yl)sulfan­yl]acetohydrazide

In the title compound, C30H36N2O2S, the dihedral angle between the two aromatic rings of the biphenyl residue is 31.2 (1)°. The two methyl­ene C atoms subtend an angle of 99.9 (1)° at the S atom. In the crystal, mol­ecules form inversion dimers linked by pairs of N—H⋯O hydrogen bonds. The hydroxyl group is shielded by the tert-butyl residues and is therefore not involved in any hydrogen bonding

Thioguanine-based DENV-2 NS2B/NS3 protease inhibitors: Virtual screening, synthesis, biological evaluation and molecular modelling

Dengue virus Type 2 (DENV-2) is predominant serotype causing major dengue epidemics. There are a number of studies carried out to find its effective antiviral, however to date, there is still no molecule either from peptide or small molecules released as a drug. The present study aims to identify small molecules inhibitor from National Cancer Institute database through virtual screening. One of the hits, D0713 (IC50 = 62 μM) bearing thioguanine scaffold was derivatised into 21 compounds and evaluated for DENV-2 NS2B/NS3 protease inhibitory activity. Compounds 18 and 21 demonstrated the most potent activity with IC50 of 0.38 μM and 16 μM, respectively. Molecular dynamics and MM/PBSA free energy of binding calculation were conducted to study the interaction mechanism of these compounds with the protease. The free energy of binding of 18 calculated by MM/PBSA is -16.10 kcal/mol compared to the known inhibitor, panduratin A (-11.27 kcal/mol), which corroborates well with the experimental observation. Results from molecular dynamics simulations also showed that both 18 and 21 bind in the active site and stabilised by the formation of hydrogen bonds with Asn174

A virtual screening approach for identifying plants with anti H5N1 neuraminidase activity

Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we report computational and experimental efforts to identify influenza neuraminidase inhibitors from among the 3000 natural compounds in the Malaysian-Plants Natural-Product (NADI) database. These 3000 compounds were first docked into the neuraminidase active site. The five plants with the largest number of top predicted ligands were selected for experimental evaluation. Twelve specific compounds isolated from these five plants were shown to inhibit neuraminidase, including two compounds with IC50 values less than 92 μM. Furthermore, four of the 12 isolated compounds had also been identified in the top 100 compounds from the virtual screen. Together, these results suggest an effective new approach for identifying bioactive plant species that will further the identification of new pharmacologically active compounds from diverse natural-product resources

N-Acetyl-2-hydroxy-N′-[methoxy(1-methylindol-2-yl)methyl]benzohydrazide

In the crystal structure of the title Schiff-base, C20H21N3O4, the amino group forms an N—H...O hydrogen bond to the acetyl group of an adjacent molecule, forming a zigzag chain. The 2-hydroxy group is internally hydrogen bonded to the amido group though an O—H...O hydrogen bond

N′-(3-Bromo-5-chloro-2-hydroxybenzylidine)-2-hydroxybenzohydrazide

In the approximately planar title molecule, C14H10BrClN3O2, the dihedral angle between the aromatic ring planes is 5.79 (12)°. The conformation is stabilized by intramolecular O—H...N and N—H...O hydrogen bonds and an intermolecular O—H...O link leads to chains in the crystal propagating in [001]