Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein
Sign Up to like & getrecommendations! Published in 2022 at "Bioessays"
DOI: 10.1002/bies.202200060
Abstract: The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light… read more here.
Keywords: molecular dynamics; dynamics studies; studies reveal; spike protein ... See more keywords
Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4, 8]arene Scaffold Based Anticancer Vaccine Candidates
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00989
Abstract: Functional antitumor vaccine constructs are the basis for active tumor immunotherapy, which is useful in the treatment of many types of cancers. MUC1 is one key protein for targeting and designing new strategies for multi-component… read more here.
Keywords: calix arene; quantum chemical; molecular dynamics; chemical molecular ... See more keywords
Molecular Dynamics Studies of Entropic Elasticity of Condensed Lattice Networks Connected with Uniform Functionality f = 4
Sign Up to like & getrecommendations! Published in 2022 at "Soft Matter"
DOI: 10.1039/d1sm01641e
Abstract: To study the linear region of entropic elasticity, we considered the simplest physical model possible and extracted the linear entropic regime by using the least squares fit and the minimum... read more here.
Keywords: elasticity; elasticity condensed; studies entropic; entropic elasticity ... See more keywords
In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies of substituted 1,2,4-oxadiazole analogues against Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Enzyme Inhibition and Medicinal Chemistry"
DOI: 10.1080/14756366.2021.1900162
Abstract: Abstract The alarming increase in multi- and extensively drug-resistant (MDR and XDR) strains of Mycobacterium tuberculosis (MTB) has triggered the scientific community to search for novel, effective, and safer therapeutics. To this end, a series… read more here.
Keywords: substituted oxadiazole; target; docking dynamics; dynamics studies ... See more keywords
Design, Molecular Docking, ADME Analysis and Molecular Dynamics Studies of Novel Acetylated Schiff bases as COX-2 inhibitors
Sign Up to like & getrecommendations! Published in 2020 at "Research Journal of Pharmacy and Technology"
DOI: 10.5958/0974-360x.2020.00342.x
Abstract: Schiff base derivatives have attracted great attention in medicinal and therapeutic importance. The present research article is an attempt to design novel acetylated schiff base derivatives through computational method as potent anti-inflammatory agents. Thirteen analogues… read more here.
Keywords: molecular dynamics; novel acetylated; design molecular; dynamics studies ... See more keywords