Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

B Honarparvar, T Govender, GEM Maguire… - Chemical …, 2014 - ACS Publications
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

Computational approaches to toll-like receptor 4 modulation

JM Billod, A Lacetera, J Guzmán-Caldentey… - Molecules, 2016 - mdpi.com
Toll-like receptor 4 (TLR4), along with its accessory protein myeloid differentiation factor 2
(MD-2), builds a heterodimeric complex that specifically recognizes lipopolysaccharides …

Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe

M Stitch, D Avagliano, D Graczyk, IP Clark… - Journal of the …, 2023 - ACS Publications
The nitrile containing Ru (II) polypyridyl complex [Ru (phen) 2 (11, 12-dCN-dppz)] 2+(1) is
shown to act as a sensitive infrared probe of G-quadruplex (G4) structures. UV–visible …

Structural insight into the stabilization of microtubules by taxanes

AE Prota, D Lucena-Agell, Y Ma, J Estevez-Gallego… - Elife, 2023 - elifesciences.org
Paclitaxel (Taxol) is a taxane and a chemotherapeutic drug that stabilizes microtubules.
While the interaction of paclitaxel with microtubules is well described, the lack of high …

Evaluating the antimicrobial and apoptogenic properties of bacteriocin (nisin) produced by Lactococcus lactis

N Thanjavur, R Sangubotla, BA Lakshmi, R Rayi… - Process …, 2022 - Elsevier
In this study, we extracted nisin from Lactococcus lactis, purified it, and examined it for
biological properties such as antibacterial and anticancer activities. The purified nisin was …

High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design

O Bueno, J Estevez Gallego, S Martins, AE Prota… - Scientific reports, 2018 - nature.com
Microtubule-targeting agents that bind at the colchicine-site of tubulin are of particular
interest in antitumoral therapy due to their dual mechanism of action as antimitotics and …

Activation of Human Toll-like receptor 4 (TLR4)· myeloid differentiation factor 2 (MD-2) by hypoacylated lipopolysaccharide from a clinical isolate of Burkholderia …

F Di Lorenzo, Ł Kubik, A Oblak, NI Lore… - Journal of Biological …, 2015 - ASBMB
Lung infection by Burkholderia species, in particular Burkholderia cenocepacia, accelerates
tissue damage and increases post-lung transplant mortality in cystic fibrosis patients. Host …

WW domains of the yes-kinase-associated-protein (YAP) transcriptional regulator behave as independent units with different binding preferences for PPxY motif …

M Iglesias-Bexiga, F Castillo, ES Cobos, T Oka… - PloS one, 2015 - journals.plos.org
YAP is a WW domain-containing effector of the Hippo tumor suppressor pathway, and the
object of heightened interest as a potent oncogene and stemness factor. YAP has two major …

[HTML][HTML] Molecular basis of the final step of cell division in Streptococcus pneumoniae

S Martínez-Caballero, C Freton, R Molina, SG Bartual… - Cell reports, 2023 - cell.com
Bacterial cell-wall hydrolases must be tightly regulated during bacterial cell division to
prevent aberrant cell lysis and to allow final separation of viable daughter cells. In a …