[HTML][HTML] Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and …

S Panikar, G Shoba, M Arun, JJ Sahayarayan… - Journal of Infection and …, 2021 - Elsevier
Background The current health concern to the entire world is the chronic respiratory disease
caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy is still lacking …

3D-RISM-Dock: A New Fragment-Based Drug Design Protocol

D Nikolic, N Blinov, D Wishart… - Journal of Chemical …, 2012 - ACS Publications
We explore a new approach in the rational design of specificity in molecular recognition of
small molecules based on statistical-mechanical integral equation theory of molecular …

[HTML][HTML] Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches

M Azadparvar, M Kheirabadi, HAR Aliabad - Journal of Molecular …, 2022 - Springer
Structural, optoelectronic, and biological properties of tetrahydroaltersolanol (C16H20O7)
and fluorinated derivatives are calculated using density functional theory (DFT) and …

Molecular Modeling, Synthesis, and Antihyperglycemic Activity of the New Benzimidazole Derivatives–Imidazoline Receptor Agonists

A Martynov, B Farber, T Bomko… - Drug Design …, 2024 - Taylor & Francis
Introduction The paper presents the results of a study on the first synthesized benzimidazole
derivatives obtained from labile nature carboxylic acids. The synthesis conditions of these …

[PDF][PDF] Molecular docking studies of selected medicinal drugs as dengue virus-2 protease inhibitors

R Othman, R Othman, A Baharuddin… - Sains Malaysiana, 2017 - ukm.my
Dengue is a potentially deadly disease with no effective drug. An in silicomolecular docking
was performed using Autodock 4.2. 6 to investigate the molecular interactions between …

[HTML][HTML] Design of new potent HTLV-1 protease inhibitors: in silico study

M Kheirabadi, J Maleki, S Soufian… - Molecular Biology …, 2016 - ncbi.nlm.nih.gov
Abstract HTLV-1 and HIV-1 are two major causes for severe T-cell leukemia disease and
acquired immune deficiency syndrome (AIDS). HTLV-1 protease, a member of aspartic acid …

[PDF][PDF] Enhanced-Hybrid-age layered population structure (E-Hybrid-ALPS): a genetic algorithm with adaptive crossover for molecular docking studies of drug …

S Ramachandra, V Chavan - International Journal of Current …, 2020 - academia.edu
ABSTRACT Objectives: Age Layered Population Structure (ALPS) which introduces time
labels into a traditional Genetic Algorithm (GA) is a novel search metaheuristic in …

Computer simulation and additive-based refolding process of cysteine-rich proteins: VEGF-A as a model

M Khaki, A Ganji, H Abtahi, G Mosayebi… - International Journal of …, 2018 - Springer
Refolding of cysteine-rich protein for establishing native conformation and a biologically
active form is the most challenging step in recombinant protein synthesis. In this study …

An In silico Approach to Identify a Potential Phyto-Herbicide Candidate against 5-Enolpyruvyl Shikimate-3-Phosphate (EPSP) Synthase

J Yongpisanphop - Science & Technology Asia, 2023 - ph02.tci-thaijo.org
Crop contamination with chemical herbicide residues is one of the major problems on a
global scale. Bioherbicides have been accepted as a promising material to be used in weed …

Molecular Docking of Physalis angulata and Schleichera oleosa as a Potential Inhibitor of Dengue methyltransferase

R Hasan, DLY Handoyo, L Zukhruf - Al-Kimia, 2023 - journal3.uin-alauddin.ac.id
Indonesia as the 2nd country with the largest Dengue Hemorrhagic Fever (DHF) cases
among 30 countries with endemic areas. Oral infusion of Physalis angulata and Schleichera …