In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Simulation Studies of Nucleoside Analogs for Drug Discovery- A Mini Review
SMA Kawsar, NS Munia, S Saha… - Mini Reviews in …, 2024 - benthamdirect.com
Nucleoside analogs have been widely used as antiviral, antitumor, and antiparasitic agents
due to their ability to inhibit nucleic acid synthesis. Adenosine, cytidine, guanosine …
due to their ability to inhibit nucleic acid synthesis. Adenosine, cytidine, guanosine …
Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the …
Nucleoside precursors and nucleoside analogs occupy an important place in the treatment
of viral respiratory pathologies, especially during the current COVID-19 pandemic. From this …
of viral respiratory pathologies, especially during the current COVID-19 pandemic. From this …
Synthesis, antimicrobial, anticancer activities, PASS prediction, molecular docking, molecular dynamics and pharmacokinetic studies of designed methyl α-D …
Carbohydrates are abundant naturally occurring biomolecules that play essential roles in a
wide variety of biological processes. In this paper, we describe the synthesis of a series of …
wide variety of biological processes. In this paper, we describe the synthesis of a series of …
Predictive Modelling in pharmacokinetics: from in-silico simulations to personalized medicine
Introduction Pharmacokinetic parameters assessment is a critical aspect of drug discovery
and development, yet challenges persist due to limited training data. Despite advancements …
and development, yet challenges persist due to limited training data. Despite advancements …
Synthesis, antimicrobial, anticancer, PASS, molecular docking, molecular dynamic simulations & pharmacokinetic predictions of some methyl β-D-galactopyranoside …
A series of methyl β-D-galactopyranoside (MGP, 1) analogs were selectively acylated with
cinnamoyl chloride in anhydrous N, N-dimethylformamide/triethylamine to yield 6-O …
cinnamoyl chloride in anhydrous N, N-dimethylformamide/triethylamine to yield 6-O …
Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of …
The RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 is one of the optimum targets
for antiviral drug design and development. The hydroxyl groups of cytidine structures were …
for antiviral drug design and development. The hydroxyl groups of cytidine structures were …
Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics …
Carbohydrate esters are significant in medicinal chemistry because of their efficacy for the
synthesis of biologically active drugs. In the present study, methyl β-D-galactopyranoside …
synthesis of biologically active drugs. In the present study, methyl β-D-galactopyranoside …
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 …
[HTML][HTML] Macromolecules: Synthesis, antimicrobial, POM analysis and computational approaches of some glucoside derivatives bearing acyl moieties
Macromolecules ie, carbohydrate derivatives are crucial to biochemical and medical
research. Herein, we designed and synthesized eight methyl α-D-glucopyranoside (MGP) …
research. Herein, we designed and synthesized eight methyl α-D-glucopyranoside (MGP) …
Pharmacokinetics and molecular docking studies of uridine derivatives as SARS-COV-2 Mpro inhibitors
In this investigation, we have optimized uridine and its acylated derivatives employing
density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G …
density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G …