Structure-and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards
VK Vyas, S Bhati, S Patel, M Ghate - Journal of Biomolecular …, 2022 - Taylor & Francis
Malaria still persists as one of the deadliest infectious disease having a huge morbidity and
mortality affecting the higher population of the world. Structure and ligand-based drug …
mortality affecting the higher population of the world. Structure and ligand-based drug …
Computer-aided drug discovery approaches against the tropical infectious diseases malaria, tuberculosis, trypanosomiasis, and leishmaniasis
Despite the tremendous improvement in overall global health heralded by the adoption of
the Millennium Declaration in the year 2000, tropical infections remain a major health …
the Millennium Declaration in the year 2000, tropical infections remain a major health …
Synthesis and DFT Calculations of Novel Vanillin-Chalcones and Their 3-Aryl-5-(4-(2-(dimethylamino)-ethoxy)-3-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1 …
Novel (E)-1-(aryl)-3-(4-(2-(dimethylamino) ethoxy)-3-methoxyphenyl) prop-2-en-1-ones 4
were synthesized by a Claisen-Schmidt reaction of 4-(2-(dimethylamino) ethoxy)-3-methoxy …
were synthesized by a Claisen-Schmidt reaction of 4-(2-(dimethylamino) ethoxy)-3-methoxy …
QSAR modeling, docking, ADME and reactivity of indazole derivatives as antagonizes of estrogen receptor alpha (ER-α) positive in breast cancer
To establish a quantitative structure-activity relationship, 54 indazole derivatives were
analyzed by multiple linear regression MLR. The DFT-B3LYP method, with the basis set 6 …
analyzed by multiple linear regression MLR. The DFT-B3LYP method, with the basis set 6 …
Discovery of anti-malarial agents through application of in silico studies
M A. Barmade, P R. Murumkar… - … Chemistry & High …, 2015 - benthamdirect.com
Among the various parasitic diseases, malaria is the deadliest one. Due to the emergence of
high drug resistance to the existing drug candidates there is a global need for development …
high drug resistance to the existing drug candidates there is a global need for development …
New aryloxy-quinone derivatives as potential anti-Chagasic agents: Synthesis, trypanosomicidal activity, electrochemical properties, pharmacophore elucidation and …
A set of new aryloxy-quinones were synthesized and evaluated in vitro against the
epimastigote form of Trypanosoma cruzi and their unspecific cytotoxicity was tested on …
epimastigote form of Trypanosoma cruzi and their unspecific cytotoxicity was tested on …
Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase
The flavoenzyme dihydroorotate dehydrogenase (DHODH) catalyzes the fourth reaction of
the de novo pyrimidine biosynthetic pathway, which exerts vital functions in the cells …
the de novo pyrimidine biosynthetic pathway, which exerts vital functions in the cells …
Classical QSAR and docking simulation of 4-pyridone derivatives for their antimalarial activity
In this work, the minimum energy structures of 22 4-pyridone derivatives have been
optimized at Density Functional Theory level, and several quantum molecular, including …
optimized at Density Functional Theory level, and several quantum molecular, including …
QSAR, docking studies of 1, 3-thiazinan-3-yl isonicotinamide derivatives for antitubercular activity
The enzyme–enoyl acyl carrier protein reductase (enoyl ACP reductase) is a validated target
for antitubercular activity. Inhibition of this enzyme interferes with mycolic acid synthesis …
for antitubercular activity. Inhibition of this enzyme interferes with mycolic acid synthesis …
2D-and 3D-QSAR modeling of imidazole-based glutaminyl cyclase inhibitors
OHA Al-Attraqchi… - Current Computer-Aided …, 2020 - ingentaconnect.com
Background: Glutaminyl Cyclase (QC) is a novel target in the battle against Alzheimer's
disease, a highly prevalent neurodegenerative disorder. QC inhibitors have the potential to …
disease, a highly prevalent neurodegenerative disorder. QC inhibitors have the potential to …