Biological Efficacy of Compounds from Stingless Honey and Sting Honey against Two Pathogenic Bacteria: An In Vitro and In Silico Study DOI Creative Commons

Shirmin Islam,

Mohammad Joy Pramanik,

Suvro Biswas

et al.

Molecules, Journal Year: 2022, Volume and Issue: 27(19), P. 6536 - 6536

Published: Oct. 3, 2022

Honey inhibits bacterial growth due to the high sugar concentration, hydrogen peroxide generation, and proteinaceous compounds present in it. In this study, antibacterial activity of stingless sting honey against foodborne pathogenic bacteria isolated from spoiled milk samples was examined. The strains were confirmed as Bacillus cereus Listeriamonocytogenes through morphological, biochemical, 16 s RNA analysis. Physiochemical characterizations revealed that both had an acidic pH, low water content, moderate reducing higher proline content. Through disc diffusion method, activities assayed better results observed for 50 mg/disc honey. Both showed most positive efficacy cereus. Therefore, silico study conducted bacterium with some common From several retrieved constituents honey, 2,4-dihydroxy-2,5-dimethyl 3(2H)-furan-3-one (furan) 4H-pyran-4-one,2,3-dihydro beta.-D-glucopyranose ligand-protein binding efficiencies target protein (6d5z, hemolysin II). root-mean-square deviation, solvent-accessible surface area, radius gyration, fluctuations, bonds used ensure stability docked complexes atomistic simulation their stability. combined effort wet dry lab-based work support, extent, antimicrobial properties have great potential application medicine well food industries.

Language: Английский

Impact of African-Specific ACE2 Polymorphisms on Omicron BA.4/5 RBD Binding and Allosteric Communication Within the ACE2–RBD Protein Complex DOI Open Access
Victor Barozi, Özlem Taştan Bishop

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(3), P. 1367 - 1367

Published: Feb. 6, 2025

Severe acute respiratory symptom coronavirus 2 (SARS-CoV-2) infection occurs via the attachment of spike (S) protein’s receptor binding domain (RBD) to human ACE2 (hACE2). Natural polymorphisms in hACE2, particularly at interface, may alter RBD–hACE2 interactions, potentially affecting viral infectivity across populations. This study identified effects six naturally occurring hACE2 with high allele frequency African population (S19P, K26R, M82I, K341R, N546D and D597Q) on interaction S protein RBD BA.4/5 Omicron sub-lineage through post-molecular dynamics (MD), inter-protein dynamic residue network (DRN) analyses. Inter-protein analysis suggested that K26R variation, highest aligns reports enhanced increased SARS-CoV-2 susceptibility. Conversely, S19P, showing fewest interactions largest distances, agrees studies indicating it hinders binding. The M82I substitution destabilized reducing contact from 92 (WT) 27. K341R variant, located distally, had allosteric contacts compared WThACE2. polymorphism has been linked affinity for Alpha, Beta Delta lineages. DRN analyses revealed networks, especially key residues involved enzyme activity Notably, S19P weaken hACE2–RBD while showed reduced centrality zinc chloride-coordinating residues, hinting impaired communication pathways. Overall, our findings show affect stability modulate influencing infectivity—key insights vaccine therapeutic development.

Language: Английский

Citations

3
Insights into the identification of bitter peptides from Jinhua ham and its taste mechanism by molecular docking and transcriptomics analysis DOI

Wenfang Dai,

Aiyue Xiang,

Daodong Pan

et al.

Food Research International, Journal Year: 2024, Volume and Issue: 189, P. 114534 - 114534

Published: May 21, 2024

Language: Английский

Citations

10
A review on current status of antiviral peptides DOI Creative Commons
Abid Qureshi

Discover Viruses., Journal Year: 2025, Volume and Issue: 2(1)

Published: Jan. 28, 2025

Language: Английский

Citations

1
Evaluation of inhibitory efficacy of plantaricin JK against NSP1 from SARS-CoV-2 by in silico methods DOI Creative Commons
Manisha Mandal, Shyamapada Mandal

Aspects of Molecular Medicine, Journal Year: 2025, Volume and Issue: unknown, P. 100080 - 100080

Published: March 1, 2025

Language: Английский

Citations

1
The role of berberine in Covid-19: potential adjunct therapy DOI Open Access
Ahmad O. Babalghith, Hayder M. Al‐kuraishy, Ali I. Al‐Gareeb

et al.

Inflammopharmacology, Journal Year: 2022, Volume and Issue: 30(6), P. 2003 - 2016

Published: Oct. 2, 2022

Language: Английский

Citations

33
Chemical reactivity, molecular electrostatic potential, FTIR, NMR, in vitro, and in silico studies of mannopyranoside derivatives: 3-Nitrobenzoylation leads to improve antimicrobial activity DOI Creative Commons
Shahin Sultana,

Md. Ahad Hossain,

Suvro Biswas

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 9, P. 100692 - 100692

Published: July 22, 2024

This investigation Extensively explored the synthesis and potential therapeutic applications of derivatives derived from methyl α-d-mannopyranoside. It encompasses a wide range evaluations, including antimicrobial assessments, molecular docking, dynamic simulations, ADMET analysis. Spectroscopic methods (FTIR, 1H NMR, 13C mass) were used to confirm structures synthesized mannopyranoside derivatives. study assessed antibacterial activity strains against both gram-positive gram-negative bacteria revealed significant inhibitory effects. In addition, exhibited antifungal activity. Additionally, we studied how improve thermal, frontier orbital (FMO), electrostatic (MEP) properties its acylated analogs by using density functional theory (DFT). Molecular docking studies provided further evidence advantageous effects 3, 6, 7 penicillin-binding protein PBP2a (1VQQ) methicillin-resistant binding Staphylococcus aureus. The results confirmed via dynamics (MD) which view stability. conformational stability increased in values solvent-accessible surface area (SASA) radius gyration (Rg) found be consistent stable. Reduced root mean square fluctuations (RMSFs), facilitated strong hydrogen bonding interactions, characterize ligand–protein interactions. toxicological pharmacokinetic profiles molecule showed that had favorable drug-like features, making it candidate for development. Overall, these findings indicate 3-nitobenzoylated exhibit considerable as agents treating microbial infections.

Language: Английский

Citations

9
Subtractive Proteomics and Reverse-Vaccinology Approaches for Novel Drug Target Identification and Chimeric Vaccine Development against Bartonella henselae Strain Houston-1 DOI Creative Commons
Sudais Rahman,

Chien-Chun Chiou,

Shabir Ahmad

et al.

Bioengineering, Journal Year: 2024, Volume and Issue: 11(5), P. 505 - 505

Published: May 17, 2024

Bartonella henselae is a Gram-negative bacterium causing variety of clinical symptoms, ranging from cat-scratch disease to severe systemic infections, and it primarily transmitted by infected fleas. Its status as an emerging zoonotic pathogen its capacity persist within host erythrocytes endothelial cells emphasize significance. Despite progress in understanding pathogenesis, limited knowledge exists about the virulence factors regulatory mechanisms specific B. strain Houston-1. Exploring these aspects crucial for targeted therapeutic strategies against this versatile pathogen. Using reverse-vaccinology-based subtractive proteomics, research aimed identify most antigenic proteins formulating multi-epitope vaccine One virulent protein, PAS domain-containing sensor histidine kinase was identified. Subsequently, identification B-cell T-cell epitopes specified protein carried out evaluated were checked their antigenicity, allergenicity, solubility, MHC binding capability, toxicity. The filtered merged using linkers adjuvant create construct. structure then refined, with 92.3% amino acids falling allowed regions. Docking human receptor (TLR4) construct performed demonstrated energy −1047.2 Kcal/mol more interactions. Molecular dynamic simulations confirmed stability docked complex, emphasizing conformation interactions between molecules. Further experimental validation necessary evaluate effectiveness henselae.

Language: Английский

Citations

8
Computational Modeling of the Interactions between DPP IV and Hemorphins DOI Open Access

Priya Antony,

Bincy Baby,

Amie Jobe

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(5), P. 3059 - 3059

Published: March 6, 2024

Type 2 diabetes is a chronic metabolic disorder characterized by high blood glucose levels due to either insufficient insulin production or ineffective utilization of the body. The enzyme dipeptidyl peptidase IV (DPP IV) plays crucial role in degrading incretins that stimulate secretion. Therefore, inhibition DPP an established approach for treatment diabetes. Hemorphins are class short endogenous bioactive peptides produced enzymatic degradation hemoglobin chains. Numerous vitro and vivo physiological effects hemorphins, including inhibiting activity, have been documented different systems tissues. However, underlying molecular binding behavior these with remains unknown. Here, computational approaches such as protein–peptide docking extensive dynamics (MD) simulations were employed identify pose stability active site IV. Findings indicate hemorphins lacking hydrophobic residues LVV VV at N terminal region strongly bind conserved Furthermore, interactions critical sustained throughout duration multiple 500 ns MD simulations. Notably, hemorphin 7 showed higher affinity S1 S2 pockets

Language: Английский

Citations

5
An in silico approach to develop potential therapies against Middle East Respiratory Syndrome Coronavirus (MERS-CoV) DOI Creative Commons
Suvro Biswas, Mohasana Akter Mita, Shamima Afrose

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(4), P. e25837 - e25837

Published: Feb. 1, 2024

A deadly respiratory disease Middle East Respiratory Syndrome (MERS) is caused by a perilous virus known as MERS-CoV, which has severe impact on human health. Currently, there no approved vaccine, prophylaxis, or antiviral therapeutics for preventing MERS-CoV infection. Due to its inexorable and integral role in the maturation replication of virus, 3C-like protease unavoidly viable therapeutic target. In this study, 2369 phytoconstituents were enlisted from Japanese medicinal plants, these compounds screened against identify feasible inhibitors. The best three identified Kihadanin B, Robustaflavone, 3-beta-O- (

Language: Английский

Citations

3
Structural, functional, molecular docking analysis of a hypothetical protein from Talaromyces marneffei and its molecular dynamic simulation: an in-silico approach DOI
Md Masudur Rahman Munna, Md. Ariful Islam, Saima Sajnin Shanta

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 20

Published: Feb. 12, 2024

(formerly

Language: Английский

Citations

3