QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as …
Chemometrics study that relates biological activity to physicochemical descriptors of a
molecule and the prediction of absorption, distribution, metabolism, excretion and toxicity …
molecule and the prediction of absorption, distribution, metabolism, excretion and toxicity …
[HTML][HTML] Computational study of some cancer drugs as potent inhibitors of GSK3β
A series of known Food and Drug Administration (FDA) approved anticancer drugs were
collected from the literature and docked against Glycogen synthase kinase 3β (GSKβ) …
collected from the literature and docked against Glycogen synthase kinase 3β (GSKβ) …
[HTML][HTML] QSAR and molecular docking study of gonadotropin-releasing hormone receptor inhibitors
DE Arthur, MES Soliman, SE Adeniji, O Adedirin… - Scientific African, 2022 - Elsevier
Background A case study of activities of pyrimidine-based molecules to the gonadotropin-
releasing hormone receptor is used to develop a QSAR model. The chemical dataset …
releasing hormone receptor is used to develop a QSAR model. The chemical dataset …
QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents
The norepinephrine transporter (NET) is a Na+/Cl− coupled neurotransmitter transporter
responsible for reuptake of released norepinephrine (NE) into nerve terminals in the brain, a …
responsible for reuptake of released norepinephrine (NE) into nerve terminals in the brain, a …
[HTML][HTML] In-silico modelling studies on some C14-urea-tetrandrine derivatives as potent anti-cancer agents against prostate (PC3) cell line
Insilico modelling studies was executed on twenty-four (24) novel C 14-urea-tetrandrine
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
[HTML][HTML] In-silico approaches towards the profiling of some anti-dengue virus as potent inhibitors against dengue NS-5 receptor
Flaviviruses are essential human pathogens including the dengue virus, though there is no
effective antiviral drug for the treatment of the viral infections caused by these organisms …
effective antiviral drug for the treatment of the viral infections caused by these organisms …
[HTML][HTML] Molecular docking studies of some topoisomerase II inhibitors: Implications in designing of novel anticancer drugs
DE Arthur - Radiology of Infectious Diseases, 2019 - Elsevier
Objective This study entails the structure-based design of type II inhibitors of human
topoisomerase, by some notable anticancer compounds registered in the National Cancer …
topoisomerase, by some notable anticancer compounds registered in the National Cancer …
QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora
Background Aphis craccivora has many plant hosts, though it seemingly forechoice to
groups of bean family. Other plants it hosts are families of Solanaceae, Rosaceae …
groups of bean family. Other plants it hosts are families of Solanaceae, Rosaceae …
Understanding inhibition of steel corrosion by some potent triazole derivatives of pyrimidine through density functional theory and molecular dynamics simulation …
Density Functional Theory (DFT) calculation at B3LYP level of theory and 6-31G* basis set
was applied on some triazole derivatives of pyrimidine which led to the optimization of their …
was applied on some triazole derivatives of pyrimidine which led to the optimization of their …
[PDF][PDF] In-silico Design of Oxadiazole Hybrids as Potential Inhibitors of Dengue Virus NS2B-NS3 Protease
Dengue virus is an important class of virus of the Flavivirus family that is accountable for the
major cause of dengue fever, which could progress to dengue shock syndrome (DSS) which …
major cause of dengue fever, which could progress to dengue shock syndrome (DSS) which …