Virtual Screening, Molecular Docking, Molecular Dynamics and ADMET Studies on the OTU Protease of Crimean‐Congo Hemorrhagic Fever Virus DOI

Merve Yildirim,

İsmail Çeli̇k

ChemistrySelect, Journal Year: 2022, Volume and Issue: 7(35)

Published: Sept. 15, 2022

Abstract Crimean‐Congo hemorrhagic fever (CCHF) is caused by the Nairovirus genus CCHF virus from Bunyaviridae family, which called same name. The effective reservoir for spread of ticks Hyalomma. disease has a mortality rate 30 % in world and 5 Turkey. Although it high rate, there only one approved drug available to treat disease. Currently, ribavirin WHO (World Health Organization) virus. However, although been proven be early diagnosis non‐randomized studies, still controversial due lack randomized studies. OTU (ovarian tumor), an enzyme that plays role viral replication suppression immune system, was chosen as protease target. Computer‐aided design aims increase success while reducing time budget spent. Virtual screening, molecular docking, dynamics simulations ADMET studies are stages computer‐aided design. In this thesis; result virtual scanning docking study, active ingredients protokylol, rimiterol, aspoxicillin, have values on CCHF, were selected. Then, ligand complexes investigated

Language: Английский

Utilizing Andrographis paniculata leaves and roots by effective usage of the bioactive andrographolide and its nanodelivery: investigation of antikindling and antioxidant activities through in silico and in vivo studies DOI Creative Commons

Ramana Baru Venkata,

Dintakurthi Sree Naga Bala Krishna Prasanth, Praveen Kumar Pasala

et al.

Frontiers in Nutrition, Journal Year: 2023, Volume and Issue: 10

Published: May 31, 2023

To valorise the bioactive constituents abundant in leaves and other parts of medicinal plants with objective to minimize plant-based wastes, this study was undertaken. The main constituent Andrographis paniculata, an Asian plant, is andrographolide (AG, a diterpenoid), which has shown promising results treatment neurodegenerative illnesses. Continuous electrical activity brain hallmark abnormal neurological conditions such as epilepsy (EY). This can lead sequelae. In study, we used GSE28674 microarray expression profiling dataset identify DEGs associated those fold changes >1 p-value <0.05 GEO2R. We obtained eight DEG datasets (two up six down). There marked enrichment under various Kyoto Encyclopaedia Genes Genomes (KEGG) Gene Ontology (GO) terms for these (DUSP10, FN1, AR, PRKCE, CA12, RBP4, GABRG2, GABRA2). Synaptic vesicles plasma membranes were predominant sites expression. AG acts antiepileptic agent by upregulating GABA levels. low bioavailability significant limitation its application. control limitations, nanoparticles (AGNPs) prepared their neuroprotective effect against pentylenetetrazol (PTZ)-induced kindling investigated using network pharmacology (NP) docking studies evaluate multi-target mechanisms AG. Andrographolide targets epilepsy. Nicotine addiction, GABAergic synapse, morphine addiction mainly related epilepsy, according KEGG pathway analysis (p < 0.05). A showed that interacted key targets. regulates exerts therapeutic effects stimulating production. Rats received 80 mg/kg body weight AGNP, phenytoin PTZ (30 i.p. injection on alternate days), MDA, SOD, GSH, GABAand histological hippocampus cortex observed. injected rats significantly (***p 0.001) increased behavior, decreased activities, compared normal rats, while AGNPs reduced score reversed oxidative damage. Finally, conclude roots A. Paniculata be effectively utilized major constituent, potent anti-epileptic agent. Furthermore, findings novel nanotherapeutic approach claim nano-andrographolide successfully management seizures disorders.

Language: Английский

Citations

32
Nanodelivery of Dietary Polyphenols for Therapeutic Applications DOI Creative Commons
Mithun Rudrapal, Ashwini Kumar Mishra, Laxmi Rani

et al.

Molecules, Journal Year: 2022, Volume and Issue: 27(24), P. 8706 - 8706

Published: Dec. 8, 2022

Advancement in nanotechnology has unleashed the therapeutic potentials of dietary polyphenols by enhancing bioavailability, improving biological half-life, and allowing site-specific drug delivery. In this review, through citation relevant literature reports, we discuss application nano-pharmaceutical formulations, such as solid lipid nanoparticles, nano-emulsions, nano-crystals, nano-polymersomes, liposomes, ethosomes, phytosomes, invasomes for polyphenols. Following this, highlight important studies concerning different combinations nano formulations with (also known nanophytopolyphenols). We also provide nano-formulation paradigms physicochemical properties Finally, latest patents that were granted on nano-formulations Based our observe nanosized delivery herbal constituents, spices, supplements have ability to improve processes address issues connected treatments.

Language: Английский

Citations

33
Green Synthesis, Bio-evaluation, and In Silico Study of Dibenzalacetone: A Curcumin Analog for The Medicinal Treatment of Inflammatory Diseases DOI

Aulia Abyyu,

Reisa Astri Kusuma,

A. Khairunnisa

et al.

Biocatalysis and Agricultural Biotechnology, Journal Year: 2025, Volume and Issue: unknown, P. 103561 - 103561

Published: March 1, 2025

Language: Английский

Citations

0
Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations DOI Creative Commons

Basma M. Qandeel,

Samar Mowafy, Khaled A. M. Abouzid

et al.

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: Jan. 20, 2024

Language: Английский

Citations

3
Design, docking, MD simulation and in-silco ADMET prediction studies of novel indole-based benzamides targeting estrogen receptor alfa positive for effective breast cancer therapy DOI Creative Commons

Bhagyashri Warude,

Sandip Narayan Wagh,

Vivekanda A. Chatpalliwar

et al.

Pharmacia, Journal Year: 2023, Volume and Issue: 70(2), P. 307 - 316

Published: May 11, 2023

Breast cancer is one of the most common malignancies in women, afflicting millions lives each year. Our current study suggests that development promising 7-substituted -1-(4-(piperidine-1-yl methoxy)benzyl)-1H-indole-3-carboxamide derivatives results potent anticancer agents through in-silico investigations. The molecular docking was performed against estrogen receptor alpha (ER-α) positive (PDB ID: 3UUD) breast cells to anticipate binding modes designed compounds and likely mode action. interactions between ligands amino acid residues were thoroughly elucidated. stability docked protein-ligand complexes further confirmed by 100 ns simulations methods. From studies, indole-based benzamides exhibited satisfactory physicochemical, drug-likeness toxicity properties. To conclude, substituted benzamide analogs on indole ring could serve as a possible modulator ER-α cancer.

Language: Английский

Citations

5
Understanding chemical properties, formation mechanism, and cation-π interaction of dibenzocines from DFT calculations DOI
Hamid Saeidian, Zohreh Mirjafary,

Azadeh Bakhtiari

et al.

Journal of Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 1017, P. 123285 - 123285

Published: July 24, 2024

Language: Английский

Citations

1
In-silico analysis of antiviral fungal inhibitors against Mpro receptor protein DOI
Arpita Roy, Nikita Sharma, Ritika Luthra

et al.

Vegetos, Journal Year: 2024, Volume and Issue: unknown

Published: June 7, 2024

Language: Английский

Citations

1
Exploring the interplay between Porphyromonas gingivalis KGP gingipain, herpes virus MicroRNA-6, and Icp4 transcript in periodontitis: Computational and clinical insights DOI Creative Commons
Pradeep Kumar Yadalam,

Anila Neelakandan,

Rex Arunraj

et al.

PLoS ONE, Journal Year: 2024, Volume and Issue: 19(10), P. e0312162 - e0312162

Published: Oct. 31, 2024

Porphyromonas gingivalis, a major pathogen in periodontitis, produces KGP (Lys-gingipain), cysteine protease that enhances bacterial virulence by promoting tissue invasion and immune evasion. Recent studies highlight microRNAs' role viral latency, potentially affecting lytic replication through host mechanisms. Herpes virus (HSV) establishes latency via interactions between microRNA-6 (miRH-6) the ICP4 transcription factor neural ganglia. This suggests potential link periodontitis HSV-induced latency. study aims to identify validate insilico inhibitory interaction of P. gingivalis with transcripts correlate presence latency-associated transcript micro-RNA-6 periodontitis.

Language: Английский

Citations

1
Computational Simulations Reveal the Synergistic Action of Phytochemicals of Morus alba to Exert Anti-Alzheimer Activity via Inhibition of Acetylcholinesterase and Glycogen Synthase Kinase-3β DOI
Arpita Paul, James H. Zothantluanga, Gourav Rakshit

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(5), P. 3476 - 3500

Published: July 25, 2023

Morus alba Linn. is a popular medium-sized tree with potent neuroprotective activity such as anti-Alzheimer. To date, it not known which phytocompound of M. exerts anti-Alzheimer activity. Therefore, the present study was aimed to identify phytochemicals responsible for by targeting proteins acetylcholinesterase (AChE) and glycogen synthase kinase-3 beta (GSK-3β) that are associated in pathogenesis Alzheimer disease (AD). Molecular docking, molecular dynamics (MD) simulations MM-GBSA calculations were performed study. Phytocompounds code 32, 41, 67, 70 showed best glide gscore against AchE GSK-3β. All these phytocompounds interacted multiple crucial amino acids at active binding site through conventional hydrogen bonds hydrophobic interactions. MD 100 ns revealed stable conformation all protein-ligand complexes. Based on computational findings, we conclude alba's phytoconstituents (32, 41 70) potential inhibiting AChE

Language: Английский

Citations

3
An extensive review on antifungal approaches in the treatment of mucormycosis DOI
Hrushikesh Chaudhari,

Omkar S. Palkar,

KM Abha Mishra

et al.

Journal of Biochemical and Molecular Toxicology, Journal Year: 2023, Volume and Issue: 37(9)

Published: June 22, 2023

During the period of COVID-19, occurrences mucormycosis in immunocompromised patients have increased significantly. Mucormycosis (black fungus) is a rare and rapidly progressing fungal infection associated with high mortality morbidity India as well globally. The causative agents for this are collectively called mucoromycetes which members order Mucorales. diagnosis needs to be performed soon occurrence clinical symptoms differs types Mucorales infection. Imaging techniques magnetic resonance imaging or computed tomography scan, culture testing, microscopy approaches diagnosis. After confirmed, rapid action needed treatment form antifungal therapy surgery depending upon severity Delaying declines chances survival. In therapy, there two first-line (monotherapy) combination therapy. Amphotericin B (1) isavuconazole (2) drugs choice mucormycosis. Salvage posaconazole (3) deferasirox (4) another approach who not responsible any other Adjunctive also used along involves hyperbaric oxygen cytokine There some like VT-1161 (5) APX001A (6), Colistin, SCH 42427, PC1244 that under trials. Despite all these approaches, none can 100% successful giving results. Therefore, new medications favorable little side effects required

Language: Английский

Citations

2