Exploring the Potential of Vortioxetine Derivatives as Inhibitors of SARS‐CoV‐2 Main Protease: A Computational Study DOI Open Access

Aizhen Zhou,

Li Wang, Jie Zou

et al.

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(41)

Published: Nov. 2, 2023

Abstract In recent years, Vortioxetine derivatives have attracted much attention as main protease inhibitors of SARS‐CoV‐2. this study, the structure‐activity relationship 32 was studied by CoMFA and CoMSIA models. The results show that (q 2 =0.522, r =0.996) =0.562, =0.934) good estimation stability prediction ability. Subsequently, through analysis 3D‐QSAR model, we designed four novel compounds, verified pharmacokinetic properties new molecules were superior to compound 28 ADMET, key amino acid action sites molecule molecular docking. Finally, compared with dynamics simulation MMPBSA, which further efficacy , wherein binding free energy N1 (ΔG=−161.38 kJ/mol)>N4 (ΔG=−154.19 kJ/mol)>C28 (ΔG=−129.13 kJ/mol), indicating newly drug are more suitable for subsequent experimental verification. findings presented herein can offer valuable guidance design development efficacious innovative targeting SARS‐CoV‐2 protease.

Language: Английский

Identification of 1,3,4-oxadiazolyl-containing β-carboline derivatives as novel α-glucosidase inhibitors with antidiabetic activity DOI
Di Xiao, Li Lu,

Bingwen Liang

et al.

European Journal of Medicinal Chemistry, Journal Year: 2023, Volume and Issue: 261, P. 115795 - 115795

Published: Sept. 7, 2023

Language: Английский

Citations

48
Computational structure – biological activity and retrosynthesis investigations of 1,2,3-triazole-quinoline hybrid molecules as potential respiratory virus inhibitors DOI
Yassine Koubi, Youness Moukhliss, Halima Hajji

et al.

Chemistry of Heterocyclic Compounds, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 11, 2025

Language: Английский

Citations

1
A New Perspective on the Antimicrobial Mechanism of Berberine Hydrochloride Against Staphylococcus aureus Revealed by Untargeted Metabolomic Studies DOI Creative Commons

Shu Wu,

Kun Yang, Yuhang Hong

et al.

Frontiers in Microbiology, Journal Year: 2022, Volume and Issue: 13

Published: July 13, 2022

Berberine hydrochloride (BBR) is a natural product widely used in clinical medicine and animal production. It has variety of antimicrobial effects, but its complex mechanism not been clarified. This study aimed to discover the metabolic markers gain new perspective on antibacterial BBR. The effects different inhibitory concentrations BBR survival growth standard strain Staphylococcus aureus ATCC 25923 were analyzed by bacteriostatic activity test. Differences intracellular metabolites S. following 19 μg/ml exposure for 1 h investigated combining non-targeted metabolomics techniques gas chromatography-mass spectrometry (GC-MS) liquid (LC-MS). results showed that minimum concentration against was 51 μg/ml. A total 368 3,454 putative identified GC-MS LC-MS analyses, respectively. Principal component analysis separation metabolite profiles between BBR-exposed samples non-exposed controls. Pathway profiling indicated global inhibition metabolisms exposure, while enhancement also found nucleic acid metabolism, amino sugar, nucleotide sugar metabolism. Several screened out mainly based their variable importance projection values. Two pyridine dicarboxylic acids significantly downregulated, suggesting reduction stress resistance. oxidized phospholipid (PHOOA-PE) accumulated, lipid antioxidant gamma-tocopherol decreased, farnesyl PP, synthetic precursor another (staphyloxanthin), decreased below detection threshold. evidence indicates reduced capacity aureus. Accumulation precursors (UDP-GlcNAc, CDP-ribitol, CDP-glycerol) downregulation key D-Ala-D-Ala suggest cell wall synthesis, especially peptidoglycan synthesis. Metabolites involved shikimate pathway (such as 3-dehydroshikimate) downstream aromatic synthesis disturbed. provides first information this pathway, staphyloxanthin biosynthesis are directions further future.

Language: Английский

Citations

38
A comprehensive review on genomics, systems biology and structural biology approaches for combating antimicrobial resistance in ESKAPE pathogens: computational tools and recent advancements DOI
P. Priyamvada, Reetika Debroy, Anand Anbarasu

et al.

World Journal of Microbiology and Biotechnology, Journal Year: 2022, Volume and Issue: 38(9)

Published: July 5, 2022

Language: Английский

Citations

30
Breakthroughs in AI and Multi-Omics for Cancer Drug Discovery: A Review DOI
Israr Fatima,

Abdur Rehman,

Yanheng Ding

et al.

European Journal of Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 280, P. 116925 - 116925

Published: Oct. 4, 2024

Language: Английский

Citations

6
Computational advancements to facilitate therapeutic application of phytochemicals: Where do we stand? DOI Creative Commons
Soumyadip Ghosh, Soumya Basu,

Titirsha Kayal

et al.

Deleted Journal, Journal Year: 2025, Volume and Issue: 7(5)

Published: May 14, 2025

Abstract The bioactivity of phytochemicals has been widely reported in the literature, however, abundance phytochemical resources and their potent activities require laborious screening methods for feasible applications. Owing to lack pharmacologically safe therapeutic options tackle emerging infections drug resistance, there is an increasing interest diverse potential bioactive phytochemicals. However, consolidated reports on same are very limited. present article provides overview exemplary studies from last decade application silico that have guided fast efficient domain pertains functional aspects phytochemicals, such as antibacterial, antiviral, antiparasitic, antifungal, antioxidant, anti-inflammatory, anticancer effects. Based reviewed computational approaches, a common popularly adopted pipeline was illustrated utility A list databases provided help researchers identify phytocompounds research. prospect generating high volume research data can facilitate machine learning artificial intelligence-based future predictions during healthcare emergencies disease outbreaks.

Language: Английский

Citations

0
The Hemostatic Activity and Mechanistic Roles of Glucosyloxybenzyl 2-Isobutylmalate Extract (BSCE) from Bletilla striata (Thunb.) Rchb.f. in Inhibiting Pulmonary Hemorrhage DOI Creative Commons
Gang Liu, Kailang Mu,

Fei Ran

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(18), P. e38203 - e38203

Published: Sept. 1, 2024

Language: Английский

Citations

2
Discovery of novel potent drugs for influenza by inhibiting the vital function of neuraminidase via fragment-based drug design (FBDD) and molecular dynamics simulation strategies DOI
Lotfi Bourougaa, Mebarka Ouassaf, Amneh Shtaiwi

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(18), P. 9294 - 9308

Published: Aug. 28, 2023

AbstractThe current work describes a fragment linking methodology to generate new neuraminidase inhibitors. A total number of 28,977 fragments from Zinc 20 have been obtained and screened for receptor affinity. Using Schrödinger software, the highest-scoring 270 hits (with scores greater than −7.6) were subjected combining create 100 molecules. These novel compounds studied using XP docking evaluate molecular interaction modes their binding affinity receptor. The top ten molecules selected, ADMET, drug-likeness features. Based on these characteristics, best four developed Zanamivir submitted dynamics simulation investigation estimate within Gromacs software. All MD findings show that generated complexes are very stable when compared clinical inhibitor (Zanamivir). In addition, designed inhibitors formed with energies ranging −83.50 −107.85 Kj/mol) according energy calculated by MM-PBSA. For objective developing influenza medications, potential be further evaluated in vitro vivo drug discovery.Communicated Ramaswamy H. SarmaKeywords: Influenzaneuraminidase inhibitorsfragment-based designmolecular dockingADMETmolecular dynamicsMM-PBSAgromacs Disclosure statementNo conflict interest was reported author(s).Additional informationFundingThe author(s) there is no funding associated featured this article.

Language: Английский

Citations

4
Exploring the Efficacy of Noncovalent SARS‐CoV‐2 Main Protease Inhibitors: A Computational Simulation Analysis Study DOI
Fei Xiong, Yanjun Zhang,

Hui‐Ying Jiang

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(5)

Published: March 25, 2024

The SARS-CoV-2 main protease, as a key target for antiviral therapeutics, is instrumental in maintaining virus stability, facilitating translation, and enabling the to evade innate immunity. Our research focused on designing non-covalent inhibitors counteract action of this protease. Utilizing 3D-QSAR model contour map, we successfully engineered eight novel inhibitors. Further evaluation comparison these compounds through methodologies including molecular docking, ADMET analysis, frontier orbital studies, dynamics simulations, binding free energy revealed that N02 N03 demonstrated superior performance (N02 ΔG

Language: Английский

Citations

1
Antimicrobial Peptides as Immunomodulators and Antimycobacterial Agents to Combat Mycobacterium tuberculosis: a Critical Review DOI

A. R. Preethi,

Anand Anbarasu

Probiotics and Antimicrobial Proteins, Journal Year: 2022, Volume and Issue: 15(6), P. 1539 - 1566

Published: Dec. 28, 2022

Language: Английский

Citations

6