Identification of 4-hydroxyphenylpyruvate dioxygenase inhibitors by virtual screening, molecular docking, molecular dynamic simulation.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the science of food and agriculture"
DOI: 10.1002/jsfa.12629
Abstract: BACKGROUND 4-Hydroxyphenylpyruvate dioxygenase (HPPD) herbicides control broadleaf and gramineous weeds with better crop safety for corn, sorghum and wheat. Multiple screening models in silico have been established to obtain novel lead compounds as HPPD inhibition… read more here.
Keywords: molecular docking; screening molecular; hydroxyphenylpyruvate dioxygenase; hppd ... See more keywords
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01665-y
Abstract: COVID-19 is spreading in a global pandemic that is endangering human life and health. Therefore, there is an urgent need to target COVID-19 to find effective treatments for this emerging acute respiratory infection. Viral Papain-Like… read more here.
Keywords: virtual screening; based virtual; molecular dynamics; structure based ... See more keywords
Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study
Sign Up to like & getrecommendations! Published in 2020 at "Life Sciences"
DOI: 10.1016/j.lfs.2020.118205
Abstract: Abstract Aims Coronavirus disease 2019 (COVID-19) has appeared in Wuhan, China but the fast transmission has led to its widespread prevalence in various countries, which has made it a global concern. Another concern is the… read more here.
Keywords: virtual screening; main protease; screening molecular; molecular dynamics ... See more keywords
In silico screening, molecular docking, and molecular dynamics studies of SNP-derived human P5CR mutants
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2016.1222967
Abstract: Pyrroline-5-carboxylate reductase (P5CR) encoded by PYCR1 gene is a housekeeping enzyme that catalyzes the reduction of P5C to proline using NAD(P)H as the cofactor. In this study, we used in silico approaches to examine the… read more here.
Keywords: p5cr; molecular dynamics; silico screening; snp derived ... See more keywords
Screening and molecular characterization of lethal mutations of human homogentisate 1, 2 dioxigenase
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2020.1736158
Abstract: Abstract Alkaptonuria (AKU) is an autosomal recessive disorder, which is caused by a site-specific mutation(s) and thus, impaired the function of Homogentisate-1, 2-dioxygenase (HGD), an essential enzyme for the catabolism of phenylalanine and tyrosine. Among… read more here.
Keywords: molecular characterization; mutations human; disease; characterization lethal ... See more keywords
Screening and molecular characterization of Trichomonas vaginalis genotypes isolated from married women in northern Iran.
Sign Up to like & getrecommendations! Published in 2022 at "Annals of parasitology"
DOI: 10.17420/ap6803.465
Abstract: Trichomonas vaginalis is an anaerobic protozoan parasite that causes trichomonosis in human. It is one of the most common non-viral sexually transmitted infections. It has been found to be most prevalent in patients referred to… read more here.
Keywords: molecular characterization; northern iran; women northern; screening molecular ... See more keywords
Virtual Screening and Molecular Docking: Discovering Novel c-KIT Inhibitors.
Sign Up to like & getrecommendations! Published in 2021 at "Current medicinal chemistry"
DOI: 10.2174/0929867328666210915102920
Abstract: Gastrointestinal stromal tumors (GISTs) are unusual cancers which begin in specialized cells in the gastrointestinal tract wall. Various strategies involving single-agents, combinations, and rapid complementary inhibitor cycling are now being used to control such tumors.… read more here.
Keywords: virtual screening; kinase inhibitors; novel kit; kit ... See more keywords
Identification of PARP12 Inhibitors By Virtual Screening and Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2022.847499
Abstract: Poly [adenosine diphosphate (ADP)-ribose] polymerases (PARPs) are members of a family of 17 enzymes that performs several fundamental cellular processes. Aberrant activity (mutation) in PARP12 has been linked to various diseases including inflammation, cardiovascular disease,… read more here.
Keywords: inhibitors virtual; identification parp12; virtual screening; molecular dynamics ... See more keywords
Screening and Molecular Docking of Bioactive Metabolites of the Red Sea Sponge Callyspongia siphonella as Potential Antimicrobial Agents
Sign Up to like & getrecommendations! Published in 2022 at "Antibiotics"
DOI: 10.3390/antibiotics11121682
Abstract: Marine sponges create a wide range of bioactive secondary metabolites, as documented throughout the year. Several bioactive secondary metabolites were isolated from different members of Callyspongia siphonella species. This study aimed for isolation and structural… read more here.
Keywords: molecular docking; callyspongia siphonella; activity; bioactive metabolites ... See more keywords
Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24119289
Abstract: Malaria continues to be a global health threat, with approximately 247 million cases worldwide. Despite therapeutic interventions being available, patient compliance is a problem due to the length of treatment. Moreover, drug-resistant strains have emerged… read more here.
Keywords: drug discovery; virtual screening; molecular dynamics; roles virtual ... See more keywords