[HTML][HTML] Molecular docking: current advances and challenges
FD Prieto-Martínez, M Arciniega… - … en ciencias químico …, 2018 - scielo.org.mx
Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …
molecules. This method has proven useful in medicinal chemistry and drug discovery …
Advances in developing therapies to combat Zika virus: current knowledge and future perspectives
Zika virus (ZIKV) remained largely quiescent for nearly six decades after its first appearance
in 1947. ZIKV reappeared after 2007, resulting in a declaration of an international “public …
in 1947. ZIKV reappeared after 2007, resulting in a declaration of an international “public …
MetaDOCK: a combinatorial molecular docking approach
IM Kamal, S Chakrabarti - ACS omega, 2023 - ACS Publications
Molecular docking plays a major role in academic and industrial drug screening and
discovery processes. Despite the availability of numerous docking software packages, there …
discovery processes. Despite the availability of numerous docking software packages, there …
Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)
A recent outbreak of a new strain of Coronavirus (SARS-CoV-2) has become a global health
burden, which has resulted in deaths. No proven drug has been found to effectively cure this …
burden, which has resulted in deaths. No proven drug has been found to effectively cure this …
Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 …
The current research used a virtual screening method to study 57 isolated phytochemicals
(alkaloids, phytosterols, and flavonoids) against the SARS-CoV-2 main protease (Mpro). The …
(alkaloids, phytosterols, and flavonoids) against the SARS-CoV-2 main protease (Mpro). The …
Silver-loaded graphene as an effective SERS substrate for clotrimazole detection: DFT and spectroscopic studies
AT Onawole, SA Popoola, TA Saleh… - Spectrochimica Acta Part …, 2018 - Elsevier
Vibrational infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of
clotrimazole (CTZ) were documented and evaluated. Density-functional theory, B3LYP/6 …
clotrimazole (CTZ) were documented and evaluated. Density-functional theory, B3LYP/6 …
[HTML][HTML] Acoplamiento molecular: avances recientes y retos
FD Prieto-Martínez, M Arciniega… - … en Ciencias Químico …, 2019 - medigraphic.com
El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …
Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors–An insight into the atomistic mechanisms of their antioxidant potential
Inhibitors of Keap1 would disrupt the covalent interaction between Keap1 and Nrf2 to
unleash Nrf2 transcriptional machinery that orchestrates its cellular antioxidant …
unleash Nrf2 transcriptional machinery that orchestrates its cellular antioxidant …
Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring
Ebola virus (EBOV) causes zoonotic viral infection with a potential risk of global spread and
a highly fatal effect on humans. Till date, no drug has gotten market approval for the …
a highly fatal effect on humans. Till date, no drug has gotten market approval for the …
COVID-19: CADD to the rescue
The recent outbreak of the deadly COVID-19 disease, being caused by the novel
coronavirus (SARS-CoV-2), has put the world on red alert as it keeps spreading and …
coronavirus (SARS-CoV-2), has put the world on red alert as it keeps spreading and …