[HTML][HTML] Inhibition of the main protease of SARS-CoV-2 (Mpro) by repurposing/designing drug-like substances and utilizing nature's toolbox of bioactive compounds

I Antonopoulou, E Sapountzaki, U Rova… - Computational and …, 2022 - Elsevier
The emergence of the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2)
has resulted in a long pandemic, with numerous cases and victims worldwide and enormous …

Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of …

SA Hassan, DM Aziz, MN Abdullah… - Journal of …, 2024 - Taylor & Francis
In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …

[HTML][HTML] In silico evaluation of Iranian medicinal plant phytoconstituents as inhibitors against main protease and the receptor-binding domain of SARS-CoV-2

SS Mousavi, A Karami, TM Haghighi, SG Tumilaar… - Molecules, 2021 - mdpi.com
The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in …

Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach

D Dey, P Biswas, P Paul, S Mahmud, TI Ema… - Molecular Diversity, 2023 - Springer
Hepatitis C virus (HCV) infection is a major public health concern, and almost two million
people are infected per year globally. This is occurred by the diverse spectrum of viral …

Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics …

MR Amin, F Yasmin, S Dey, S Mahmud, MA Saleh… - Glycoconjugate …, 2021 - Springer
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 …

Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamic simulations analyses

SMA Kawsar, FA Almalki, TB Hadd… - Molecular …, 2023 - Taylor & Francis
Our current study focuses on the molecular structures of the series of methyl 4, 6-O-
benzylidene-α-D-glucopyranoside 1–9 as potential antifungal agents to obtain more insight …

Synthesis, antimicrobial, SAR, PASS, molecular docking, molecular dynamics and pharmacokinetics studies of 5′-O-uridine derivatives bearing acyl moieties: POM …

NS Munia, MA Hosen, KMA Azzam… - … Nucleotides & Nucleic …, 2022 - Taylor & Francis
Because of their superior antibacterial and pharmacokinetic capabilities, many nucleoside-
based esters show potential against microorganisms, and may be used as pharmacological …

A Computational Study on Selected Alkaloids as SARS‐CoV‐2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics …

MG Mortuza, MAH Roni, A Kumer… - Biochemistry …, 2023 - Wiley Online Library
Despite treatments and vaccinations, it remains difficult to develop naturally occurring
COVID‐19 inhibitors. Here, our main objective is to find potential lead compounds from the …

[HTML][HTML] Modern drug discovery applications for the identification of novel candidates for COVID-19 infections

I Rani, A Kalsi, G Kaur, P Sharma, S Gupta… - Annals of Medicine and …, 2022 - Elsevier
In early December 2019, a large pneumonia epidemic occurred in Wuhan, China. The World
Health Organization is concerned about the outbreak of another coronavirus with the …