In silico studies, nitric oxide, and cholinesterases inhibition activities of pyrazole and pyrazoline analogs of diarylpentanoids
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DOI: 10.1002/ardp.202000161
Abstract: A new series of pyrazole, phenylpyrazole, and pyrazoline analogs of diarylpentanoids (excluding compounds 3a, 4a, 5a, and 5b) was pan‐assay interference compounds‐filtered and synthesized via the reaction of diarylpentanoids with hydrazine monohydrate and phenylhydrazine. Each… read more here.
Keywords: analogs diarylpentanoids; silico studies; pyrazole pyrazoline; studies nitric ... See more keywords
Design, synthesis, and in silico studies of tetrahydropyrimidine analogs as urease enzyme inhibitors
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200158
Abstract: The urease enzyme, a metalloenzyme having Ni2+ ions, is recognized in some bacteria, fungi, and plants. Particularly, it is vital to the progress of infections induced by pathogenic microbes, such as Proteus mirabilis and Helicobacter… read more here.
Keywords: urease enzyme; silico studies; activity; inhibitory activity ... See more keywords
Synthesis, antimicrobial evaluation, and in silico studies of quinoline—1H-1,2,3-triazole molecular hybrids
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Diversity"
DOI: 10.1007/s11030-020-10112-3
Abstract: Antimicrobial resistance has become a significant threat to global public health, thus precipitating an exigent need for new drugs with improved therapeutic efficacy. In this regard, molecular hybridization is deemed as a viable strategy to… read more here.
Keywords: triazole molecular; antimicrobial evaluation; silico studies; quinoline triazole ... See more keywords
In vitro and in silico studies of naphthoquinones and peptidomimetics toward Plasmodium falciparum plasmepsin V.
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DOI: 10.1016/j.biochi.2018.07.002
Abstract: Plasmodium proteases play both regulatory and effector roles in essential biological processes in this important pathogen and have long been investigated as drug targets. Plasmepsin V from P. falciparum (PfPMV) is an essential protease that processes… read more here.
Keywords: naphthoquinones peptidomimetics; studies naphthoquinones; silico studies; vitro silico ... See more keywords
Synthesis, α-glucosidase inhibition and in silico studies of some 4-(5-fluoro-2-substituted-1H-benzimidazol-6-yl)morpholine derivatives.
Sign Up to like & getrecommendations! Published in 2020 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2020.104002
Abstract: In this study, a new series of 4-(5-fluoro-2-substituted-1H-benzimidazol-6-yl)morpholine derivatives has been synthesized and screened for their α-glucosidase inhibitory potential. All molecules showed a considerable α-glucosidase inhibitory potential with IC50 values ranging from 20.46 ± 0.21 to 0.18 ± 0.01 µg/mL… read more here.
Keywords: silico studies; inhibition; fluoro substituted; morpholine derivatives ... See more keywords
New tilomisole-based benzimidazothiazole derivatives as anti-inflammatory agents: Synthesis, in vivo, in vitro evaluation, and in silico studies.
Sign Up to like & getrecommendations! Published in 2022 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2022.105644
Abstract: New tilomisole-based benzimidazothiazole derivatives were designed and synthesized in this work. Their anti-inflammatory activity was assessed through the in vivo carrageenan rat paw edema model, and the in vitro COX inhibition assay. Compounds 13, 20,… read more here.
Keywords: based benzimidazothiazole; new tilomisole; tilomisole based; benzimidazothiazole derivatives ... See more keywords
Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.
Sign Up to like & getrecommendations! Published in 2019 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2019.03.020
Abstract: Currently, the available antifungal agents have significant clinical incompetency in terms of their clinical efficacy, antifungal spectrum, unfavorable pharmacokinetic profiles, substantial side effects and drug-drug interactions. Thus, the optimization and improvement of existing drugs and… read more here.
Keywords: alcohols derived; triazole; design; silico studies ... See more keywords
In silico studies on therapeutic agents for COVID-19: Drug repurposing approach
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DOI: 10.1016/j.lfs.2020.117652
Abstract: Abstract Aims The severe acute respiratory syndrome coronavirus 2, better known as COVID-19 has become the current health concern to the entire world. Initially appeared in Wuhan, China around December 2019, it had spread to… read more here.
Keywords: silico studies; drug repurposing; drug; studies therapeutic ... See more keywords
A complementary experimental and in silico studies on the action of fluorophenyl‑2,2′‑bichalcophenes as ecofriendly corrosion inhibitors and biocide agents
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.11.125
Abstract: Abstract The inhibition effect of fluorophenyl‑2,2′‑bichalcophenes on corrosion of carbon steel (C-steel) in 1.0 M hydrochloric acid (HCl) was investigated using various experimental techniques combined with quantum chemical calculations and atomistic modeling methodologies. Significant corrosion protection… read more here.
Keywords: silico studies; complementary experimental; fluorophenyl bichalcophenes; experimental silico ... See more keywords
In Silico Studies of Active Probe Dynamics in Crowded Media
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DOI: 10.1021/acsomega.2c04709
Abstract: Active systems are made of agents, each of which takes energy from the environment and converts it to directed motion. Therefore, by construction, these systems function out of equilibrium and cannot be described using equilibrium… read more here.
Keywords: dynamics crowded; silico studies; probe dynamics; active probe ... See more keywords
Design, Synthesis, In Vivo, and In Silico Evaluation of Benzothiazoles Bearing a 1,3,4-Oxadiazole Moiety as New Antiepileptic Agents
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DOI: 10.1021/acsomega.2c06967
Abstract: In the presented manuscript, a new series of 2-[4-methoxy-3-(5-substituted phenyl-[1,3,4]oxadiazol-2-ylmethoxy)-phenyl]-benzothiazoles (6a–n) have been synthesized and studied in vivo and in silico for their anticonvulsant potential. Maximum electroshocks (MES) and subcutaneous pentylenetetrazol (scPTZ) models have been… read more here.
Keywords: design synthesis; silico; silico studies; vivo silico ... See more keywords