Molecular docking of monkeypox (mpox) virus proteinase with FDA approved lead molecules.

BACKGROUND: Monkeypox virus (mpox) disease is caused by a double-stranded DNA virus from the Poxviridae family. The mpox virus showed structural similarity with smallpox virus disease. The recent outbreak of mpox infection in the rest of African countries causes public health issues of increased pandemic potential. Mpox virus is involved in the viral replication cycle through the biocatalytic reaction of precursor polyproteins cleavage. OBJECTIVES: The main objective of the study was to analyze the molecular interactions between mpox and FDA-approved drugs. METHODS: The primary and secondary structure of the protein was retrieved and FDA approved drug was screened using AutoDock. The best hit was analyzed and the molecular interactions were studied. Model validation analyzes the peptide, energy of hydrogen bonds, steric conflicts and bond planarity. Z-score was calculated using ProSA-web tool and the score tested the native fold from other alternative folds. RESULTS: The confidence level of the submitted amino acids was> 80 % and the maximum confidence score for a single template was 98.2 %. The generated proteinase model was subjected to analyze the distribution of atoms and the using ERRAT server. The overall quality score was 88.535 and this value represents the amino acid percentage with anticipated error value and the value falling below the rejection limit. The Z-score of this study result was within the Z-score range (-4.17) validated for native enzymes. The binding pockets of the enzyme were determined in this study and two binding pockets were predicted using the automatic online tool using the web server. The selected FDA-approved drugs were ordered based on their minimum binding energy to the proteinase. CONCLUSIONS: Molecular docking studies revealed the involvement of various hydrophobic interactions between FDA-approved drugs and amino acid residues of monkeypox virus proteinase.

Photocatalytic degradation of organic synthetic dyes and textile dyeing waste water by Al and F co-doped TiO2 nanoparticles.

Textile wastewater threatens people health by alluring diseases and revealing public existing close to the waste to the dangerous products within. Because waste causes a risk to the environment and people, waste management making is the main challenge of the municipal world. Environmental process such as toxic dye degradation can be stepped up through photochemical process such as visible light induced catalytic degradation. Here, the successful synthesis of co-doping of Al and F into TiO2 nanoparticles (Al-F∕TiO2 NPs) by solid state reaction method comprising different proportions of co-dopants is evaluated for the applications of degrading organic synthetic dyes and textile dyeing waste water. Influence of co-dopants was studied in their optical, structural, compositional, morphological and vibrational properties. The average crystallite size of Al-F∕TiO2 NPs was found as 15 nm.FTIR and UV-vis spectrum confirmed F and Al atoms were incorporated into the TiO2 lattice.The absorption edges slightly moved to shorter wavelength by increasing level of dopants and this specifies the control of optical absorption of TiO2 by the incorporation of F and Al3+ ions.The EDS spectrum indicates the purity of the samples. The highest zone of inhibition for the prepared nanoparticles over Staphylococcus aureus reached to 22 mm. The rate constant (kapp) value of MB, MO and textile waste water is 0.0138/min, 0.0174/min and 0.0139/min for the prepared nanoparticles respectively. The study of photocatalytic degradation of visible light assisted MB, MO and real textile waste water by Al-F∕TiO2 NPs revealed that the prepared nanoparticles act as ideal catalyst by tuning the concentration of co-dopants in TiO2.

Effect of traditionally used herb Pedalium murex L. and its active compound pedalitin on urease expression - For the management of kidney stone.

Pedalium murex L. is a medicinal herb that has been used for the treatment of diseases related to kidney in the traditional system of medicine. The current study aims to study the effect of ethyl acetate extract of P. murex (EAEP) and its fractionated compound pedalitin against urease production and UreC gene expression in Proteus mirabilis. The selected reference strain Proteus mirabilis (MTCC 425) and the isolates culture of Proteus mirabilis were subjected to study the antibacterial efficacy of P. murex. Expression analysis of P. mirabilis urease gene was successfully done by QPCR. The ethyl acetate extract effectively inhibit the reference Proteus mirabilis and bacterial isolates of Proteus mirabilis in the clinical samples studied. EAEP has showed more potent activity (56.7%) against urease enzyme and pedalitin also exhibited potent activity (30.1%). Using qPCR, the expression of UreC gene of P. mirabilis was controlled by EAEP and also its bioactive compound pedalitin. The present study clearly demonstrated the potency of P. murex in controlling the growth of pathogenic P. mirabilis and to control the expression of urease enzyme production as well as to restrict the urease gene expression in P. mirabilis.

Isolation and characterization of antifungal compound from Lactobacillus plantarum KCC-10 from forage silage with potential beneficial properties.

AIMS: The purpose of this study was to isolate, identify and characterize an antifungal compound from Lactobacillus plantarum KCC-10 from forage silage with potential beneficial properties. METHODS AND RESULTS: The 16S rRNA gene-based phylogenetic affiliation was determined using bioinformatic tools and identified as Lactobacillus sp. KCC-10 with 100% sequence similarity to L. plantarum. The antifungal substances were extracted with ethyl acetate from spent medium in which Lactobacillus sp. KCC-10 was cultivated. Antifungal activity was assessed using the broth microdilution technique. The compounds were obtained by eluting the crude extract with various concentrations of solvents followed by chromatographic purification. Based on the infrared, (13) C nuclear magnetic resonance (NMR) and (1) H NMR spectral data, the compound was identified as a phenolic-related antibiotic. The minimum inhibitory concentration of the compound against Aspergillus clavatus, A. oryzae, Botrytis elliptica and Scytalidium vaccinii was 2.5 mg ml(-1) and that against A. fumigatus, A. niger and S. fusca was 5.0 mg ml(-1) , respectively. In addition, Lactobacillus sp. KCC-10 was highly sensitive towards oxgall (0.3%) but grew well in the presence of sodium taurocholate (0.3%). An antimicrobial susceptibility pattern was an intrinsic feature of this strain; thus, consumption does not represent a health risk to humans or animals. CONCLUSION: Novel L. plantarum KCC-10 with antifungal and potential probiotic properties was characterized for use in animal food. SIGNIFICANCE AND IMPACT OF THE STUDY: This study revealed that L. plantarum KCC-10 exhibited good antifungal activity similar to that of probiotic Lactobacillus strains.

Proteomic analysis of plasma proteins in diabetic rats by 2D electrophoresis and MALDI-TOF-MS.

Despite tremendous advances in our understanding of the molecular basis of diabetes mellitus, substantial gaps still remain in our understanding of disease pathogenesis and in the development of effective strategies for early diagnosis and treatment. The proteomic approach has offered many opportunities and challenges in identifying new marker proteins and therapeutic targets, i.e., using 2D-polyacrylamide gel electrophoresis and matrix-assisted laser desorption/ionisation-time of flight mass spectrometry. The differential protein expressions were analyzed in alloxan-induced diabetic rats treated with Cynodon dactylon leaf extract. The plant extract was administered for 15 days that resulted in a significant increase in plasma insulin and C-peptide levels. We have also identified four differentially expressed proteins from rat plasma. These four diabetes-associated proteins were broadly classified into three groups as per their function: (1) lipid metabolism-associated protein (Apo A-IV), (2) antioxidant activity-related proteins [preprohaptoglobin and heat shock proteins B8 (HspB8)], and (3) muscle function-related protein (TPM3). Apo A-IV, HspB8, and preprohaptoglobin may play a key role in the recovery of diabetes mellitus and also prevent the diabetes-associated complications such as prevention of oxidative stress due to free radical and free hemoglobin. These results show the value of proteomic approach in identifying the potential markers that may eventually serve as diagnostic markers or therapeutic targets.

Protective effects of lycorine against carbon tetrachloride induced hepatotoxicity in Swiss albino mice.

Carbon tetrachloride (CCl(4)) is a well-known model for inducing chemical hepatic injury in Swiss albino mice. The present study was designed to examine the ability of lycorine a natural alkaloid compound to prevent CCl(4)-induced hepatotoxicity in the Swiss albino mice. After the experimental period of 8 weeks, CCl(4) significantly increased the generation of lipid peroxidation products, it reflected by high levels of malondialdehyde, hepatic marker enzymes like aspartate transaminase, Alanine transaminase, Lactate dehydrogenase, alkaline phosphatase and lipids profiles. These increases were accompanied by significant decreases of glutathione (GSH); vitamin C content and significant reduction in activities of superoxide dismutase, catalase, glutathione peroxidase, glutathione-S-transferase and GSH reductase were observed in the mice liver, which were normalized by the lycorine treatment as compared with CCl(4)-induced group of mice. Moreover, the histological and ultrastructural observations evidenced that lycorine effectively rescues the hepatocyte from CCl(4)-induced oxidative damage without disturbing its cellular metabolic function and structural integrity. Therefore, lycorine may be considered a potent antioxidant against free radical-related diseases.

Dietary supplementation with Cynodon dactylon (L.) enhances innate immunity and disease resistance of Indian major carp, Catla catla (Ham.).

Indian major carp (Catla catla) was subjected to study the immunostimulatory effects when the grass Cynodon dactylon(L) ethanolic extract administrated as feed supplement. C. catla was fed with 0% (Control), 0.05% (group I), 0.5% (group II) and 5% (group III) extract provided for 60 days. Blood samples were collected at every 10 days of interval up to 60 days for analyzing the non-specific humoral (lysozyme activity, antiprotease activity and haemolytic complement) and cellular (production of reactive oxygen and nitrogen species, myeloperoxidase activity) immune response study. The results indicate that C. dactylon ethanolic extract administered as feed supplement significantly (P < 0.05) enhanced most of the non-specific immune parameters tested. Among the experimental diet groups, significantly increased response of non-specific immunity was seen in group III (5%). Disease resistant analysis against Aeromonas hydrophila was performed in control group and plant extract treated fish for 7, 14, 21 and 28 days. Relative percent survival rate (RPS) was observed in treated samples, which is directly proportional to concentration of the extract. Additionally, electron microscopic studies and gelatin zymography for Matrix Metalo Proteinase (MMPs) were examined in spleen at 7th and 28th days of feeding. Administration of C. dactylon mixed diet delayed the lymphocyte destruction with positive ultrastructural changes. An induced stress (A. hydrophila infection) was observed by using MMPs expression, which was reduced in the experimental diet groups than the control. All these experimental results prove that C. dactylon ethanolic extract enhances the immunity of Catla fish.

Protection of human erythrocyte using Crinum asiaticum extract and lycorine from oxidative damage induced by 2-amidinopropane.

The intention of this investigation was to evaluate the free radical scavenging activity and erythrocyte protective activity of ethanolic extract of Crinum asiaticum (L) and lycorine. The ethanolic extract of C. asiaticum (L) and lycorine were found to have different levels of antioxidant properties in the test models. Both ethanolic extract of C. asiaticum (L) (0.5-2.5 mg/ml) and lycorine (0.010 mg-0.050 mg/ml) increases the percentage of lipid peroxidation inhibition (26.25 ± 0.23% and 19.25 ± 0.23%) and enhances the free radical scavenging activity (20.92 ± 0.22% and 20.52 ± 0.22%), scavenging of hydrogen peroxide (25.67 ± 0.17% and 23.07 ± 0.3%) superoxide anion scavenging activity (27.69 ± 0.16% and 16.09 ± 0.7%) at concentration of 2.5 and 0.050 mg of C. asiaticum (L) and lycorine, respectively. But compared with tocopherol (P < 0.05) less activity was observed by C. asiaticum (L) and lycorine. The ethanolic extract of C. asiaticum (L) and lycorine were normalized to reduce the level of glutathione and also to sustain the status of protein in erythrocytes during the peroxyl radical [2,2-azobis (2-amidinopropane) dihydrochloride (AAPH)] induced oxidative damage in ex vivo model. The present results of the investigations demonstrated that protective nature of the C. asiaticum (L) and lycorine will be considered as a significant natural antioxidant source.

Effect of Lawsonia inermis on tumor expression induced by Dalton's lymphoma ascites in Swiss albino mice.

The purpose of this study was investigating experimentally the possible antitumor effect of ethanol extract of root of Lawsonia inermis against Dalton's lymphoma ascites (DLA) bearing mice. Mice were administered with L. inermis at a dosage of 180 mg/kg of body weight for 15 days after 24 h of DLA inoculation. The ethanolic root extract of L. inermis reverted the increased number of the WBC count, platelets and lymphocytes and decreased the number of the RBC count, hemoglobin content and monocytes. The effect of root extract of L. inermis also increased the pathophysiological marker enzyme, lipid profile and decreased the enzymic and non enzymic antioxidants. A histopathological result shows the loss of liver hepatocytes and kidney architecture in DLA bearing mice. However, mice treatment with L. inermis extract improves the liver and kidney function and rearranges more or less normal architecture. The present work indicates that the ethanol extract of L. inermis exhibited significant antitumor activity.