Synthesis, screening and docking analysis of novel benzimidazolium compounds as potent anti microbial agents targeting FtsZ protein

2018 ◽  
Vol 124 ◽  
pp. 258-265 ◽  
Author(s):  
G.P.V. Sangeeta ◽  
K. Purna Nagasree ◽  
J. Risy Namratha ◽  
Muthyala Murali Krishna Kumar
Keyword(s):  
Docking Analysis ◽  
Ftsz Protein ◽  
Microbial Agents

Myricetin Preferentially Binds to Interfacial Regions in Domains 1 – 3 to Inhibit Cholesterol-Dependent Cytolysins: A Molecular Docking Study

2020 ◽  
Author(s):  
Rafael Espiritu
Keyword(s):  
Molecular Docking ◽  
Structural Changes ◽  
Docking Study ◽  
Listeriolysin O ◽  
Molecular Docking Study ◽  
Docking Analysis ◽  
Streptolysin O ◽  
Molecule Inhibitor ◽  
Human Cd59 ◽  
Anthrolysin O

<p>Cholesterol-dependent cytolysins (CDCs) are proteinaceous toxins secreted as monomers by some Gram-positive and Gram-negative bacteria that contribute to their pathogenicity. These toxins bind to either cholesterol or human CD59, leading to massive structural changes, toxin oligomerization, formation of very large pores, and ultimately cell death, making these proteins promising targets for inhibition. Myricetin, and its related flavonoids, have been previously identified as a candidate small molecule inhibitor of specific CDCs such as listeriolysin O (LLO) and suilysin (SLY), interfering with their oligomerization. In this work, molecular docking was performed to assess the interaction of myricetin with other CDCs whose crystal structures are already known. Results indicated that although myricetin bound to the hitherto identified cavity in domain 4 (D4), much more efficient and stable binding was obtained in sites along the interfacial regions of domains 1 – 3 (D1 – D3). This was common among the tested CDCs, which was primarily due to much more extensive stabilizing intermolecular interactions, as indicated by post-docking analysis. Specifically, myricetin bound to (1) the interface of the three domains in anthrolysin O (ALO), perfringolysin O (PFO), pneumolysin (PLY), SLY, and vaginolysin (VLY), (2) at/near the D1/D3 interface in LLO and streptolysin O (SLO), and (3) along the D2/D3 interface in intermedilysin (ILY). These findings provide theoretical basis on the possibility of using myricetin and its related compounds as a broad-spectrum inhibitor of CDCs to potentially address the diseases associated with these pathogens.</p>

Perfil microbiológico en los pacientes con diagnóstico de sinusitis nosocomial hospitalizados en la Unidad de Cuidados Intensivos del Hospital de San José durante el período de Febrero de 2013 a Marzo de 2015. Microbiological profile in patients diagnosed with nosocomial sinusitis hospitalized in the Intensive Care Unit of the Hospital of San Jose during the period February 2013 to March 2015.

2018 ◽  
Vol 45 (4) ◽  
pp. 261-266
Author(s):  
Jorge Luis Alfredo Herrera Ariza ◽  
Mario Alejandro Villabón ◽  
Ángela Carolina Rojas Ruiz ◽  
Iván Fernando Moncada
Keyword(s):  
Disease Control ◽  
Maxillary Sinus ◽  
Case Series ◽  
San Jose ◽  
Study Materials ◽  
Case Series Study ◽  
Nosocomial Sinusitis ◽  
Centers For Disease Control ◽  
Microbial Agents ◽  
Series Study

Objetivo: Determinar los agentes microbianos más frecuentes en pacientes de UCI con diagnóstico de sinusitis nosocomial en el Hospital de San José, período de dos años. Diseño: Estudio observacional tipo serie de casos. Materiales y métodos: Se incluyeron pacientes mayores de 18 años con una estancia hospitalaria mayor a 48 horas, que desarrollaron sinusitis nosocomial de acuerdo a los criterios de los Centers for Disease Control (CDC). Uso de dos técnicas: punción y lavado de seno maxilar. Resultados: 19 pacientes que cumplen los criterios de sinusitis nosocomial. Edad promedio 55 años, predominio sexo masculino. El 94.7% tuvo sonda orogástrica, 89.5% intubación orotraqueal y 89.5% ventilación mecánica. Hubo aislamiento polimicrobiano de gram positivos, gram negativos, anaerobios y hongos. La mortalidad en UCI fue 32%. Conclusiones: Se presenta una adecuada sensibilidad al tratamiento con vancomicina y piperacilina tazobactam en esta patología. El rendimiento diagnóstico es igual al realizar lavado y punción del seno maxilar.Objetive: To determine the microbial agents on UCI patients who have beendiagnosed with nosocomial sinusitis at the San Jose Hospital, (Bogota, Colombia) in a two-year period. Design: Case series study. Materials and methods: Patients who were older than 18-year olds, with a hospitalization longer than 48 hours who developed nosocomial sinusitis, according to the criteria established by the Centers for Disease Control (CDC) were included. Two techniques were employed for data collection: puncture and maxillary sinus wash. Results: 19 patients fulfill the criteria requirements for nosocomial sinusitis. Average age was 55 years old. Population mostly was composed by male individuals. 94.7% had a gastric tube intervention; 89.5% had tracheal intubation 89.5% mechanical ventilation. Polymicrobial isolation with gram positive, gram negative, anaerobic and fungi were identified. Mortality in critical care unites was 32%. Conclusions: An adequate sensitivity to treatment with vancomycin and piperacillin tazobactam was evidenced in this pathology.To perform a washing or maxillary sinus puncture had the same efficiency fordiagnosing this disease.

ANTIMICROBIAL ACTIVITY OF THREE INSECT SPECIES, CRUDE EXTRACTS AGAINTS CERTAIN MICROBIAL AGENTS.

2015 ◽  
Vol 26 (Issue 2-C) ◽  
pp. 19-24
Author(s):  
MOSTAFA HASSAN ◽  
ALY MOHAMED ◽  
MONEER AMER ◽  
KOTB HAMMAD ◽  
MAHMOUD MAHBOUB
Keyword(s):  
Antimicrobial Activity ◽  
Insect Species ◽  
Crude Extracts ◽  
Microbial Agents

Substituted 6,7-dimethoxy-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole- 3-1,1-dioxide Derivatives with Antimicrobial Activity and Docking Assisted Prediction of the Mechanism of their Antibacterial and Antifungal Properties

2020 ◽  
Vol 20 (29) ◽  
pp. 2681-2691
Author(s):  
Athina Geronikaki ◽  
Victor Kartsev ◽  
Phaedra Eleftheriou ◽  
Anthi Petrou ◽  
Jasmina Glamočlija ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antifungal Activity ◽  
Drug Targets ◽  
Bacterial Species ◽  
Pharmaceutical Research ◽  
Docking Studies ◽  
Fungal Species ◽  
Docking Analysis ◽  
E Coli ◽  
Antibacterial And Antifungal

Background: Although a great number of the targets of antimicrobial therapy have been achieved, it remains among the first fields of pharmaceutical research, mainly because of the development of resistant strains. Docking analysis may be an important tool in the research for the development of more effective agents against specific drug targets or multi-target agents 1-3. Methods: In the present study, based on docking analysis, ten tetrahydrothiazolo[2,3-a]isoindole derivatives were chosen for the evaluation of the antimicrobial activity. Results: All compounds showed antibacterial activity against eight Gram-positive and Gram-negative bacterial species being, in some cases, more potent than ampicillin and streptomycin against all species. The most sensitive bacteria appeared to be S. aureus and En. Cloacae, while M. flavus, E. coli and P. aeruginosa were the most resistant ones. The compounds were also tested for their antifungal activity against eight fungal species. All compounds exhibited good antifungal activity better than reference drugs bifonazole (1.4 – 41 folds) and ketoconazole (1.1 – 406 folds) against all fungal species. In order to elucidate the mechanism of action, docking studies on different antimicrobial targets were performed. Conclusion: According to docking analysis, the antifungal activity can be explained by the inhibition of the CYP51 enzyme for most compounds with a better correlation of the results obtained for the P.v.c. strain (linear regression between estimated binding Energy and log(1/MIC) with R 2 =0.867 and p=0.000091 or R 2 = 0.924, p= 0.000036, when compound 3 is excluded.

Monocyclic Peptides: Types, Synthesis and Applications

2020 ◽  
Vol 22 (1) ◽  
pp. 123-135 ◽  
Author(s):  
Yalda Khazaei-poul ◽  
Shohreh Farhadi ◽  
Sepideh Ghani ◽  
Safar Ali Ahmadizad ◽  
Javad Ranjbari
Keyword(s):  
Drug Delivery ◽  
Cyclic Peptides ◽  
Rational Design ◽  
Bioactive Molecules ◽  
Synthesis Methods ◽  
Targeted Therapeutics ◽  
Diagnostic Agents ◽  
Linear Types ◽  
Microbial Agents ◽  
Structural Classes

: Peptides are considered to be appropriate tools in various biological fields. They can be primarily used for the rational design of bioactive molecules. They can act as ligands in the development of targeted therapeutics as well as diagnostics, can be used in the design of vaccines or can be employed in agriculture. Peptides can be classified in two broad structural classes: linear and cyclic peptides. Monocyclic peptides are a class of polypeptides with one macrocyclic ring that bears advantages, such as more selective binding and uptake by the target receptor, as well as higher potency and stability compared to linear types. This paper provides an overview of the categories, synthesis methods and various applications of cyclic peptides. The various applications of cyclic peptides include their use as pro-apoptotic and anti-microbial agents, their application as targeting ligands in drug delivery and diagnostic agents, as well as agricultural and therapeutics applications that are elaborated and discussed in this paper.

scholarly journals Evaluation of Enzyme Inhibitory Activity of Flavonoids by Polydopamine-Modified Hollow Fiber-Immobilized Xanthine Oxidase

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3931
Author(s):  
Cong-Peng Zhao ◽  
Guo-Ying Chen ◽  
Yuan Wang ◽  
Hua Chen ◽  
Jia-Wen Yu ◽  
...  
Keyword(s):  
Xanthine Oxidase ◽  
Hollow Fiber ◽  
Inhibitory Activity ◽  
Ph Value ◽  
Enzymatic Reaction ◽  
Amino Acid Residues ◽  
Reaction Conditions ◽  
Docking Analysis ◽  
Dopamine Concentration ◽  
Immobilization Time

In this study, a polydopamine (PDA)-modified hollow fiber-immobilized xanthine oxidase (XOD) was prepared for screening potential XOD inhibitors from flavonoids. Several parameters for the preparation of PDA-modified hollow fiber-immobilized XOD, including the dopamine concentration, modification time, XOD concentration and immobilization time, were optimized. The results show that the optimal conditions for immobilized XOD activity were a dopamine concentration of 2.0 mg/mL in 10.0 mM Tris-HCl buffer (pH 8.5), a modification time of 3.0 h, an XOD concentration of 1000 μg/mL in 10.0 mM phosphate buffer (pH 7.5) and an immobilization time of 3.0 h. Subsequently, the enzymatic reaction conditions such as the pH value and temperature were investigated, and the enzyme kinetics and inhibition parameters were determined. The results indicate that the optimal pH value (7.5) and temperature (37 °C) of the PDA-modified hollow fiber-immobilized XOD were consistent with the free enzyme. Moreover, the PDA-modified hollow fiber-immobilized XOD could still maintain above 50% of its initial immobilized enzyme activity after seven consecutive cycles. The Michaelis–Menten constant (Km) and the half-maximal inhibitory concentration (IC50) of allopurinol on the immobilized XOD were determined as 0.25 mM and 23.2 μM, respectively. Furthermore, the PDA-modified hollow fiber-immobilized XOD was successfully applied to evaluate the inhibitory activity of eight flavonoids. Quercetin, apigenin, puerarin and epigallocatechin showed a good inhibition effect, and their percentages of inhibition were (79.86 ± 3.50)%, (80.98 ± 0.64)%, (61.15 ± 6.26)% and (54.92 ± 0.41)%, respectively. Finally, molecular docking analysis further verified that these four active compounds could bind to the amino acid residues in the XOD active site. In summary, the PDA-modified hollow fiber-immobilized XOD is an efficient method for the primary screening of XOD inhibitors from natural products.

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