The objectives of this study include the design of a series of novel fullerene-based inhibitors for HIV-1 protease (HIV-1 PR), by employing two strategies that can also be applied to the design of inhibitors for any other target. Additionally, the interactions which contribute to the observed exceptionally high binding free energies were analyzed. In particular, we investigated: (1) hydrogen bo...

In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD) simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity...

A novel class of noscapine derivatives known as 9-arylimino noscapinoids was designed by substituting arylimino groups (Schiff bases) at the C-9 position. These molecules were docked with αβ-tubulin complex and a panel three top scoring molecules, 4-6 based on docking score screened out. bind tubulin robust predicted binding energy -37.24 kcal/mol -45.41 for 4, -39.73 -47.74 5, -43.62 -49.72 6 ...

Worldwide, only two types of antiviral inhibitors (M2 ion channel protein inhibitor and Neuraminidase inhibitors) are approved to treat the influenza viral infection. But mutation amino acid sequence in membrane proteins creates resistance existing drugs or inhibitors. So corresponding have be reformulated match these antigenic variations. Fluorination on carbon–based molecule significantly enr...

Bioflavonoids are the largest group of plant-derived polyphenolic compounds with diverse biological potential and have also been proven efficacious in treatment Severe Acute Respiratory Syndrome (SARS) Middle East (MERS). The present investigation validates molecular docking, simulation, MM-PBSA studies fifteen bioactive bioflavonoids derived from plants as a plausible antiviral COVID-19. Molec...

Yellow fever is a neglected hemorrhagic disease with high case fatality rate ranging between 25% and 50% for the hospitalized patients. caused by zoonotic pathogen known as yellow virus. This RNA virus usually transmitted mosquitos it considered endemic in tropical regions of South America Africa. Although an effective vaccine available virus, no antiviral drug yet licensed against disease. Thu...

The biodegradation of isodimorphic random butanediol-succinate/adipate copolymers (PBSAs) can be affected by a change in the semicrystalline morphology. A crucial point for final structure is incorporation monomers minority component into crystals majority component. We use proton time-domain NMR and wide-angle X-ray scattering to characterize across their complete composition range analyze pos...

Endoplasmic reticulum stress elicits unfolded protein response to counteract the accumulating unfolded protein load inside a cell. The chemical chaperone, 4-Phenylbutyric acid (4-PBA) is a FDA approved drug that alleviates endoplasmic reticulum stress by assisting protein folding. It is found efficacious to augment pathological conditions like type 2 diabetes, obesity and neurodegeneration. Thi...

Cysteine protease 1 precursor from Zea mays (zmCP1) is classified as a member of the C1A family of peptidases (papain-like cysteine protease) in MEROPS (the Peptidase Database). The 3D structure and substrate specificity of the zmCP1 is still unknown. This study is the first one to build the 3D structure of zmCP1 by computer-assisted homology modeling. In order to determine the substrate specif...

Free energies of the alpha(r)beta and betabeta conformations of 14 tetrapeptides, based on the sequence SALN and protein X-ray structures, were calculated using molecular dynamics simulations and MM-PBSA calculations. The alphaalpha conformations of five of the tetrapeptides were also studied. SALN has been earlier shown by molecular dynamics simulations and NMR spectroscopy to have a tendency ...