In Silico Design of Chemically Modified Cell-Penetrating Peptides.
Sign Up to like & getrecommendations! Published in 2022 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1752-6_4
Abstract: In the past few decades, a large number of cell-penetrating peptides (CPPs) have been discovered. These CPPs have a wide range of applications including drug delivery vehicles. Numerous in silico tools have been developed over… read more here.
Keywords: penetrating peptides; silico design; cell penetrating; design chemically ... See more keywords
In silico design of peptides as potential ligands to resistin
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-4338-3
Abstract: Resistin is a hormone of biological interest due to its connection with several diseases of worldwide concern. This work aims to design a series of cyclic peptides as “lead compounds” to identify potential ligands to… read more here.
Keywords: energy; silico design; design peptides; potential ligands ... See more keywords
In silico design and pharmacological evaluation of conjugates of atenolol with modified saccharide for cardiovascular targeting
Sign Up to like & getrecommendations! Published in 2021 at "Glycoconjugate Journal"
DOI: 10.1007/s10719-021-09983-x
Abstract: Amongst a wide range of biological macromolecules, saccharides exhibit the potential to be specifically recognized by cell-surface receptors and hence can be utilized as ligands in targeted drug delivery. The current study aims to use… read more here.
Keywords: silico design; pharmacological evaluation; study; drug ... See more keywords
In silico Design and Characterization of Multi-epitopes Vaccine for SARS-CoV2 from Its Spike Protein
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Peptide Research and Therapeutics"
DOI: 10.1007/s10989-021-10348-z
Abstract: COVID 19 is a disease caused by a novel coronavirus, SARS-CoV2 originated in China most probably of Bat origin. Multiepitopes vaccine would be useful in eliminating SARS-CoV2 infections as asymptomatic patients are in large numbers.… read more here.
Keywords: sars cov2; silico design; vaccine; characterization multi ... See more keywords
In silico design and in vitro characterization of a recombinant antigen for specific recognition of NMP22.
Sign Up to like & getrecommendations! Published in 2019 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2019.08.065
Abstract: Although urine cytology and cystoscopy are current gold standard methods in diagnosis and surveillance of Bladder cancer (BC), they have some limitations which necessitates novel diagnostic approaches to compensate their drawbacks. In this regard, Nuclear… read more here.
Keywords: design vitro; silico design; recombinant antigen; vitro characterization ... See more keywords
In-silico design and ADMET predictions of some new imidazo[1,2-a]pyridine-3-carboxamides (IPAs) as anti-tubercular agents
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Clinical Tuberculosis and Other Mycobacterial Diseases"
DOI: 10.1016/j.jctube.2021.100276
Abstract: Tuberculosis (TB) is one of the leading infectious diseases worldwide even with the ravaging COVID-19 pandemic in recent times. This mandated further search and exploration of more possible anti-TB drug candidates against M. tuberculosis strains.… read more here.
Keywords: design admet; silico design; predictions new; admet predictions ... See more keywords
In silico design, cloning, expression and immunologic evaluation of ED fusion protein of NT H. influenzae.
Sign Up to like & getrecommendations! Published in 2017 at "Microbial pathogenesis"
DOI: 10.1016/j.micpath.2017.11.007
Abstract: Infections due to nontypeable Haemophilus influenzae (NTHi) are important causes of child mortality throughout the world. Given the lack of effective vaccines for these strains and the spread and prevalence of these infections in the… read more here.
Keywords: silico design; fusion protein; design cloning; design ... See more keywords
In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles
Sign Up to like & getrecommendations! Published in 2020 at "ACS Central Science"
DOI: 10.1021/acscentsci.9b00974
Abstract: A new technology platform built on the integration of theory and experiments to enable the design of Janus colloids with precision control of surface anisotropy and amphiphilicity could lead to a disruptive transformation in the… read more here.
Keywords: production; design enables; silico design; surface ... See more keywords
In silico design of 2D polymers containing truxene-based platforms: insights into their structural and electronic properties
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Chemistry C"
DOI: 10.1039/d0tc03139a
Abstract: In the present work, we investigate at the density functional theory (DFT) level, two-dimensional (2D) conjugated polymers based on C3-symmetric truxene-based cores. In total, 27 different 2D polymers have been exhaustively studied with the aim… read more here.
Keywords: polymers containing; silico design; electronic properties; truxene ... See more keywords
In silico design of single transition metal atom anchored defective boron carbide monolayers as high-performance electrocatalysts for the nitrogen reduction reaction.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr02796h
Abstract: Development of low-cost and high-efficiency single atom catalysts (SACs) is essential for catalyzing nitrogen reduction reactions (NRR) under ambient conditions. Current SACs suffer from low selectivity and poor activity, making it hard for them to… read more here.
Keywords: silico design; atom; nitrogen reduction; metal ... See more keywords
DFT/TDDFT in silico design of ullazine-derived D-π-A-π-A dye photosensitiser
Sign Up to like & getrecommendations! Published in 2023 at "New Journal of Chemistry"
DOI: 10.1039/d3nj00519d
Abstract: A set of ullazine-derived D-π-A-π-A photosensitizers were considered and selected for the potential dye with the best performance via computational approaches. The designed dyes HJ1~HJ13, which originated from YZ7, were... read more here.
Keywords: silico design; tddft silico; design ullazine; derived dye ... See more keywords