Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment
Nigella sativa or black seed is used as a medicinal plant around the globe. Oil and seeds
have a long tradition of folklore use in various medicinal and food systems. The conventional …
have a long tradition of folklore use in various medicinal and food systems. The conventional …
Neuroendocrine mechanisms of aggression in rodents.
Exploration into the biological bases of aggression has demonstrated the existence of many
forms of aggression. Here we investigate the neuroendocrine bases of these types of …
forms of aggression. Here we investigate the neuroendocrine bases of these types of …
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 …
Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumannii
MurF ligase catalyzes the final cytoplasmic step of bacterial peptidoglycan biosynthesis and,
as such, is a validated target for therapeutic intervention. Herein, we performed molecular …
as such, is a validated target for therapeutic intervention. Herein, we performed molecular …
Rational design of nanostructured copper phosphate nanoflakes supported niobium carbide for the selective electrochemical detection of melatonin
In the present study, we have designed a highly conductive electrode material niobium
carbide (NbC) entangled with copper phosphate (Cu3P2O8). The combined features of the …
carbide (NbC) entangled with copper phosphate (Cu3P2O8). The combined features of the …
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 …
Integrated computer-aided drug design and biophysical simulation approaches to determine natural anti-bacterial compounds for Acinetobacter baumannii
RAH Almihyawi, ZT Naman, HMH Al-Hasani… - Scientific reports, 2022 - nature.com
Acinetobacter baumannii is a nosocomial bacterial pathogen and is responsible for a wide
range of diseases including pneumonia, necrotizing fasciitis, meningitis, and sepsis. The …
range of diseases including pneumonia, necrotizing fasciitis, meningitis, and sepsis. The …
Virtual screening and hit selection of natural compounds as acetylcholinesterase inhibitors
M Atanasova, I Dimitrov, S Ivanov, B Georgiev… - Molecules, 2022 - mdpi.com
Acetylcholinesterase (AChE) is one of the classical targets in the treatment of Alzheimer's
disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases …
disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases …
Molecular dynamics simulation studies of novel β-lactamase inhibitor
Abstract New Delhi Metallo-β-Lactamase-1 (NDM-1) has drawn great attention due to its
diverse antibiotic resistant activity. It can hydrolyze almost all clinically available β-lactam …
diverse antibiotic resistant activity. It can hydrolyze almost all clinically available β-lactam …
Discovery of potential antiviral compounds against hendra virus by targeting its receptor-binding protein (G) using computational approaches
Hendra virus (HeV) belongs to the paramyxoviridae family of viruses which is associated
with the respiratory distress, neurological illness, and potential fatality of the affected …
with the respiratory distress, neurological illness, and potential fatality of the affected …