[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
Molecular dynamics simulations and novel drug discovery
X Liu, D Shi, S Zhou, H Liu, H Liu… - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …
structural information on biomacromolecules but also a wealth of energetic information …
Immunoinformatics characterization of SARS-CoV-2 spike glycoprotein for prioritization of epitope based multivalent peptide vaccine
The COVID-19 pandemic caused by SARS-CoV-2 is a public health emergency of
international concern and thus calling for the development of effective and safe therapeutics …
international concern and thus calling for the development of effective and safe therapeutics …
In silico approach for potential antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetic and bioactivity predictions of …
SMA Kawsar, MA Hosen, Y El Bakri… - Arab Journal of Basic …, 2022 - Taylor & Francis
Carbohydrates derivatives played an important and vital role in a large part to design new
potential drug against various pathogens, in medicinal chemistry. Also, monosaccharide …
potential drug against various pathogens, in medicinal chemistry. Also, monosaccharide …
Elucidating the bioremediation potential of laccase and peroxidase enzymes from Bacillus ligniniphilus L1 in antibiotic degradation: A computationally guided study
This study showcased the antibiotic degradation abilities of laccase and catalase-
peroxidase from Bacillus ligniniphilus L1, an extremophile, against 18 common antibiotics …
peroxidase from Bacillus ligniniphilus L1, an extremophile, against 18 common antibiotics …
Vaccinomics to design a novel single chimeric subunit vaccine for broad-spectrum immunological applications targeting nosocomial Enterobacteriaceae pathogens
Healthcare associated infections (HAIs) are major cause of elevated mortality, morbidity, and
high healthcare costs. Development of a vaccine targeting these pathogens could benefit in …
high healthcare costs. Development of a vaccine targeting these pathogens could benefit in …
Alisol C 23-acetate might be a lead compound of potential lipase inhibitor from Alismatis Rhizoma: Screening, identification and molecular dynamics simulation
T Gao, R Yan, N Fang, L He, Z Duan, J Wang… - International Journal of …, 2024 - Elsevier
Alismatis Rhizoma (AR), a traditional Chinese medicine for treating obesity in traditional
Chinese medicine clinic, is recognized as a promising source of lead compounds of lipase …
Chinese medicine clinic, is recognized as a promising source of lead compounds of lipase …
Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery
Global emergence of Tigecycline resistant Acinetobacter baumannii (TRAB) is on the
horizon and poses a very serious threat to human health. There is a pressing demand for …
horizon and poses a very serious threat to human health. There is a pressing demand for …
Toxicological effects of atenolol and venlafaxine on zebrafish tissues: Bioaccumulation, DNA hypomethylation, and molecular mechanism
W Lin, Z Huang, S Ping, S Zhang, X Wen, Y He… - Environmental …, 2022 - Elsevier
The beta-blocker atenolol (ATE), and the selective serotonin and norepinephrine reuptake
inhibitor, venlafaxine (VEN) are frequently detected in municipal wastewater effluents, but …
inhibitor, venlafaxine (VEN) are frequently detected in municipal wastewater effluents, but …
Shape-based machine learning models for the potential novel COVID-19 protease inhibitors assisted by molecular dynamics simulation
A Nayarisseri, R Khandelwal… - Current topics in …, 2020 - ingentaconnect.com
Background: The vast geographical expansion of novel coronavirus and an increasing
number of COVID-19 affected cases have overwhelmed health and public health services …
number of COVID-19 affected cases have overwhelmed health and public health services …