Development of Isatin‐Based Schiff Bases Targeting VEGFR‐2 Inhibition: Synthesis, Characterization, Antiproliferative Properties, and QSAR Studies
Sign Up to like & getrecommendations! Published in 2022 at "ChemMedChem"
DOI: 10.1002/cmdc.202200164
Abstract: Three sets of isatin‐based Schiff bases were synthesized utilizing the molecular hybridization approach. Some of the synthesized Schiff bases show significant to moderate antiproliferative properties against MCF7 (breast), HCT116 (colon), and PaCa2 (pancreatic) cancer cell… read more here.
Keywords: schiff bases; qsar studies; vegfr inhibition; based schiff ... See more keywords
3D QSAR studies on amphiphilic indoles for antimycobacterial activity
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DOI: 10.1002/jbt.22675
Abstract: A persistent infection prolongs treatment duration and also enhances the chance of resistance development against antibiotics. Recently, a class of amphiphilic indole derivatives was discovered exhibiting bactericidal activity against both growing and nongrowing Mycobacterium bovis… read more here.
Keywords: studies amphiphilic; antimycobacterial activity; amphiphilic indoles; qsar studies ... See more keywords
QSAR studies of antimicrobial activity of 1,3-disubstituted-1H-naphtho[1,2-e][1,3]oxazines using topological descriptors
Sign Up to like & getrecommendations! Published in 2017 at "Arabian Journal of Chemistry"
DOI: 10.1016/j.arabjc.2012.11.021
Abstract: Abstract The antimicrobial activity of 1,3-disubstituted-1H-naphtho[1,2-e][1,3]oxazines was correlated with their physicochemical parameters using Hansch analysis for first time. The QSAR models were developed by both linear and multiple linear regression and the developed models were… read more here.
Keywords: antimicrobial activity; disubstituted naphtho; naphtho oxazines; qsar studies ... See more keywords
3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach
Sign Up to like & getrecommendations! Published in 2017 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2017.10.005
Abstract: Rho Kinases (ROCK) has been found to regulate a wide range of fundamental cell functions such as contraction, motility, proliferation, and apoptosis. Recent experiments have defined new functions of ROCKs in cells, including centrosome positioning… read more here.
Keywords: indole azoindole; qsar; azoindole derivatives; studies indole ... See more keywords
Exploring biological efficacy of novel benzothiazole linked 2,5-disubstituted-1,3,4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.
Sign Up to like & getrecommendations! Published in 2021 at "Computers in biology and medicine"
DOI: 10.1016/j.compbiomed.2021.104876
Abstract: In an effort to explore a class of novel antidiabetic agents, we have made an effort to synergize the α-amylase inhibitory potential of 1,3-benzothiazole and 1,3,4-oxadiazole scaffolds by combining the two into a single structure… read more here.
Keywords: exploring biological; benzothiazole; inhibition; amylase ... See more keywords
Molecular dynamics and 3D-QSAR studies on indazole derivatives as HIF-1α inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2022.2051745
Abstract: Abstract Hypoxia-inducible factor (HIF) is a transcriptional factor which plays a crucial role in tumour metastasis thereby responsible for development of various forms of cancers. Indazole derivatives have been reported in the literature as potent… read more here.
Keywords: qsar studies; inhibitors molecular; indazole derivatives; molecular dynamics ... See more keywords
Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies
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DOI: 10.1093/bioinformatics/btab659
Abstract: MOTIVATION The aim of quantitative structure-activity prediction (QSAR) studies is to identify novel drug-like molecules that can be suggested as lead compounds by means of two approaches, which are discussed in this article. First, to… read more here.
Keywords: qsar studies; random; big data; random forest ... See more keywords
Synthesis, fungicidal evaluation and 3D-QSAR studies of novel 1,3,4-thiadiazole xylofuranose derivatives
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DOI: 10.1371/journal.pone.0181646
Abstract: 1,3,4-Thiadiazole and sugar-derived molecules have proven to be promising agrochemicals with growth promoting, insecticidal and fungicidal activities. In the research field of agricultural fungicide, applying union of active group we synthesized a new set of… read more here.
Keywords: thiadiazole xylofuranose; xylofuranose derivatives; fungicidal evaluation; synthesis fungicidal ... See more keywords
Synthesis, antileishmanial activity and QSAR studies of 2-chloro- N -arylacetamides
Sign Up to like & getrecommendations! Published in 2017 at "Brazilian Journal of Pharmaceutical Sciences"
DOI: 10.1590/s2175-97902017000116067
Abstract: We describe herein the synthesis and evaluation of the antileishmanial activity against promastigote forms of Leishmania amazonensis and cytotoxicity to murine macrophages of a series of 2-chloro-N-arylacetamide derivatives. All compounds were active, except one (compound… read more here.
Keywords: synthesis antileishmanial; activity qsar; qsar studies; activity ... See more keywords
Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the Brazilian Chemical Society"
DOI: 10.21577/0103-5053.20200039
Abstract: The present study investigated the activity of pyrimidine derivatives against Aedes aegypti. Two compounds, 3c and 3d showed excellent larvicide activity. Additionally, quantitative structure-activity relationship (QSAR) models were built using multiple-linear regression and partial least… read more here.
Keywords: aedes aegypti; pyrimidine derivatives; derivatives qsar; larvicidal activity ... See more keywords
Docking and QSAR Studies of Aryl-valproic Acid Derivatives to Identify Antiproliferative Agents Targeting the HDAC8.
Sign Up to like & getrecommendations! Published in 2017 at "Anti-cancer agents in medicinal chemistry"
DOI: 10.2174/1871520616666161019143219
Abstract: BACKGROUND Histone deacetylase 8 (HDAC8) is a plausible target for the development of novel anticancer drugs using a metal-chelating group and hydrophobic moieties as pharmacophores. It is known that valproic acid (administered as its salt,… read more here.
Keywords: hdac8; valproic acid; studies aryl; docking qsar ... See more keywords