Compositional profiling and molecular docking studies of Eucalyptus polybrachtea essential oil against mucormycosis and aspergillosis.

Essential oil (EO) from Eucalyptus polybrachtea is used as complementary and traditional medicine worldwide. The present study aimed at compositional profiling of EO and molecular docking of EO's bioactive compound 1,8 cineole against fungal enzymes involved in the riboflavin synthesis pathway, namely riboflavin synthase (RS), riboflavin biosynthesis protein RibD domain-containing protein (RibD), and 3,4-dihydroxy-2-butanone 4-phosphate synthase (DBPS) as apposite sites for drug designing against aspergillosis and mucormycosis, and in vitro confirmation. The compositional profile of EO was completed by GC-FID analysis. For molecular docking, the Patchdock tool was used. The ligand-enzyme 3-D interactions were examined, and ADMET properties (absorption, distribution, metabolism, excretion, and toxicity) were calculated. GC-FID discovered the occurrence of 1,8 cineole as a major component in EO, which was subsequently used for docking analysis. The docking analysis revealed that 1,8 cineole actively bound to RS, RibD, and DBPS fungal enzymes. The results of the docking studies demonstrated that the ligand 1,8 cineole exhibited H-bond and hydrophobic interactions with RS, RibD, and DBPS fungal enzymes. 1,8 cineole obeyed Lpinsky's rule and exhibited adequate bioactivity. Wet-lab authentication was achieved by using three fungal strains: Aspergillus niger, Aspergillus oryzae, and Mucor sp. Wet lab results indicated that EO was able to inhibit fungal growth.

Nanoemulsions (O/W) prepared from essential oil extracted from Melaleuca alternifolia: synthesis, characterization, stability and evaluation of anticancerous, anti-oxidant, anti-inflammatory and antidiabetic activities.

Essential oil from Melaleuca alternifolia (also known as Tea tree essential oil, TTO) is used as traditional medicine and used as therapeutic in medicine, food and cosmetic sectors. However, this oil is highly unstable, volatile and prone to oxidation which limits its practical use. The objective of this study was synthesis of tea tree oil based O/W (oil/water) nanoemulsions (tea tree essential oil nanoemulsions, TNE) and evaluation of its biological potential. Physiological characterization was carried out using UV, fluorescent, and FT-IR techniques. Various biological activities such as anticancerous, antidiabetic and anti-inflammatory were also estimated. Pharmacokinetics study on TNE was carried out. Encapsulation efficiency of nanoemulsions was found to be 83%. Nanoemulsions were spherical in shape with globule size 308 nm, zeta potential -9.42 and polydispersity index was 0.31. Nanoemulsions were stable even after 50 days of storage at different temperatures. Anti-oxidant potential of TNE was conducted by various assays and IC50 were: Nitric oxide radical scavenging activity:225.1, DPPH radical scavenging activity:30.66, Iron chelating assay:38.73, and Iron reducing assay:39.36. Notable anticancer activity was observed with the percent cell viability of HeLa cells after treatment with 1, 2 and 5 µl of TNE was 82%, 41% and 24%, respectively. Antidiabetic study revealed that TNE inhibited -amylase in a dose-dependent manner, with 88% inhibition at its higher volume of 250 µl. Drug kinetic study revealed that nanoemulsions exhibited first-order model. Based on this, the possible role of M. alternifolia oil-based nanoemulsions in cosmetic, food, and pharma sectors has been discussed.

Underutilized Plant Cymbopogan martinii Derived Essential Oil Is Excellent Source of Bioactives with Diverse Biological Activities.

Cymbopogan martinii, also known as Palmarosa, is an underutilized plant of tropical region. Due to outstanding antioxidant potential it has been used as a part of conventional medicine and beauty product. Regardless of its importance, complete pharmacological and phytochemical studies are still in its early stages. In the current study, Palmarosa essential oil (PRO) was extracted from Cymbopogan martinii and was evaluated for its phytochemicals, antimicrobial and antifungal, anti-inflammatory and anti-diabetic and protection from UV rays. Oil from fresh leaves was extracted and analysed for presence of phytochemicals (Tannin, Flavonoids, and Phenolics). Various antioxidant activities like DPPH (1,1-diphenyl-2-picrylhydrazyl), ABTS (2,2-azinobis-3-ethylbenzothiazoline-6-sulphonic acid), Nitric oxide radical, Hydroxyl radical, iron reducing, iron cheating activity were performed. Antibacterial, anti-inflammatory, Antidiabetic, membrane integrity assay, and UV-absorption assay was also performed. Antifungal activity against "Aspergillosis" and "Mucormycosis" causing fungal strains was also evaluated. High concentration of polyphenolics like Tannin, Flavonoid, phenolics were revealed through phytochemical analysis. GC-FID revealed the presence of Geraniol, major component of Palmarosa oil and other bioactive compound in PRO. PRO showed high anti-inflammatory and anti-diabetic potential and can be used as an Antidiabetic agent due to inhibitory effect on α-amylase activity. Further study revealed that PRO inhibits α-amylase in competitive manner. Hence from the results obtained it is confirmed that the PRO possesses considerable amount of bioactive compounds and can be used in pharmaceutical, food and cosmetic industries.

Essential Oil Derived from Underutilized Plants Cymbopogon khasianus Poses Diverse Biological Activities against "Aspergillosis" and "Mucormycosis".

Palmrosa essential oil (PEO) from Cymbopogon khasianus, is used as complementary and traditional medicine worldwide. The present study aimed at compositional profiling of PEO and molecular docking of PEO bioactive compound geraniol against fungal enzymes chitin synthase (CS), UDP-glycosyltransferase (UDPG) and glucosamine-6-phosphate synthase (GPS), as apposite sites for drug designing against "Aspergillosis" and "Mucormycosis" and in vitro confirmation. Compositional profile of PEO was completed by GC-FID analysis. For molecular docking, Patch-dock tool was conducted. Ligand-enzyme 3D interactions were also calculated. ADMET properties (absorption, distribution, metabolism, excretion and toxicity) were also calculated. GC-FID discovered the occurrence of geraniol as a major component in PEO, thus nominated for docking analysis. Docking analysis specified active binding of geraniol to GPS, CS and UDPG fungal enzymes. Wet-lab authentication was achieved by three fungal strains Aspergillus niger, A. oryzae and Mucor sp. Docking studies revealed that ligand geraniol exhibited intercations with GPS, CS and UDPG fungal enzymes by H-bond and hydrophobic interactions. Geraniol obeyed LIPINSKY rule, and exhibited adequate bioactivity. Wet lab results indicated that PEO was able to inhibit fungal growth against "Aspergillosis" and "Mucormycosis".

Nanoemulsions (O/W) containing Cymbopogon pendulus essential oil: development, characterization, stability study, and evaluation of in vitro anti-bacterial, anti-inflammatory, anti-diabetic activities.

Essential oil from Cymbopogon pendulus is immensely useful in various sectors like food, pharmaceutical, and cosmetic industries. Since this oil is hydrophobic, unstable, and volatile, hence encapsulation by using nanoemulsions technology is the best way to protect it. This study reports biosynthesis of O/W (oil/water) nanoemulsions based on essential oil from Cymbopogon pendulus and analysis of its biological activities. O/W nanoemulsions were prepared by using tween 20/80, sodium dodecyl sulphate as surfactants, and ethanol as co-surfactants. Fingerprinting of nanoemulsions using UV, fluorescent, and FT-IR was studied along with other parameters like pH and conductivity. Biological activities like antibacterial, anti-inflammatory, and anti-diabetic activities and drug release pharmokinetics were evaluated. Ethanol containing nanoemulsions was noticeably smaller than other nanoemulsions. Encapsulation efficiency of nanoemulsions was in the range from 41 to 60%. Nanoemulsions were spherical in shape and stable even after 50 days of storage. Appreciable biological activities like anti-bacterial, anti-inflammatory, and anti-diabetic activities were detected. Drug kinetic study revealed that nanoemulsions exhibited Korsmeyer-Peppas model. Based on this, the possible role of lemon grass oil-based nanoemulsions in cosmetic, food, and pharma sectors has been discussed. Supplementary Information: The online version contains supplementary material available at 10.1007/s12668-022-00964-4.

Essential oil from Cymbopogon citratus exhibits "anti-aspergillosis" potential: in-silico molecular docking and in vitro studies.

BACKGROUND: Aspergillosis, has recently confounded some states of India. Due to major role in fungal cell wall synthesis, in the present study UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase were chosen as an appropriate sites to design drug. The objective of present study was molecular docking of lemon grass essential oil component citral and in vitro validation. GC-FID analysis was used to find out aromatic profile. For docking, Patch-dock analysis was used. Ligand Protein 2D and 3D Interactions were also studied. Drug likeliness, and toxicity profile were also studied. Docking analysis indicated effective binding of citral to UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase. In vitro validation was performed by fungal strain Aspergillus fumigatum. RESULTS: GC-FID profiling revealed the presence of citral as major bioactive compound. Interactions results indicated that, UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase enzymes and citral complexes forms hydrogen and hydrophobic interactions. Citral also depicted drug likeliness by LIPINSKY rule, sufficient level of bioactivity, drug likeliness and toxicity. CONCLUSION: In vitro results revealed that lemon grass oil was able to inhibit growth of fungal strains toxicity thus signifying its role as potent anti-fungal drug. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s42269-022-00711-5.

Comparative phytochemistry, antioxidant, antidiabetic, and anti-inflammatory activities of traditionally used Ocimum basilicum L. Ocimum gratissimum L., and Ocimum tenuiflorum L.

Ocimum spp. are the widely studied herbal plants because of their diverse biological activities. The present study aimed at comparative extraction of secondary metabolites and evaluation of their biological activities in different solvents such as acetone, ethanol, methanol, and water. Three Ocimum species, namely Ocimum basilicum L. (Green tulsi), Ocimum gratissimum L. (Jungli tulsi), and Ocimum tenuiflorum (Black tulsi), were selected for this study. Leaf extracts from dried powder of these species were prepared in different solvents. The contents of total phenolics, flavonoids, and total condensed tannins were estimated using standard assays. Fingerprint analysis using UV, Fourier transform infrared (FT-IR), and fluorescent spectroscopy was also conducted. Total antioxidant, antidiabetic, and anti-inflammatory activities of the extracts were evaluated. Fingerprint analysis indicated the presence of a sufficient level of polyphenolics in all the solvent extracts. Among all the solvents, acetone provided a higher yield of phenolics, flavonoids, and tannins in all Ocimum species. Black Ocimum showed the maximum level of antioxidants. All Ocimum extracts exhibited a sufficient level of antidiabetic and anti-inflammatory activities. The results indicated that by using appropriate solvents, bioactive compounds from Ocimum species can be extracted and used as therapeutic agents with potential biological activities.

Data set of in-silico analysis and 3D modelling of boiling stable stress-responsive protein from drought tolerant wheat.

Boiling stable proteins are widespread, evolutionary conserved proteins from several kingdoms including plants, fungi and bacteria. Accumulation evidences in response to dehydration, suggest a wide spread adaptation and an evolutionary role of these protein families to protect cellular structures from water loss effects in a wide range of water potentials. Boiling stable proteins, although represents just 0.1% of total plant proteins, resist coagulation upon boiling and believed to be involved in water stress adaptation in plants. The present data profiles in-silico analysis of cloned boiling stable protein encoding gene wBsSRP from drought tolerant cultivar of wheat. The data presented here was of a gene isolated from total RNA/mRNA samples of wheat variety PBW 175 subjected to drought stress. The gene is available with EMBL data repository with accession number LN832556.

Molecular cloning, characterization, heterologous expression and in-silico analysis of disordered boiling soluble stress-responsive wBsSRP protein from drought tolerant wheat cv.PBW 175.

The structural and physico-chemical properties that account for the multi-functionality of dehydrins remain largely unknown. In this study, we identified, sequenced and cloned a stress regulated cDNA encoding a dehydrin-like boiling stable protein (designated as wBsSRP; wheat boiling stable stress responsive protein) from drought stressed seedlings of drought tolerant cultivar of wheat (PBW 175). qRT-PCR analysis documented high transcripts levels of wBsSRP during drought and cold conditions in the tolerant cv. PBW 175 as a part of adaptive response to stress while the levels were significantly lower in the sensitive cv. PBW 343. We also describe in-silico characterization and molecular modeling of wBsSRP through homology search, motif analysis, secondary structure prediction, active site prediction and 3D structure analysis. The physico-chemical properties and theoretical data of wBsSRP depicts that it is a canonical group 2 LEA protein. The recombinant wBsSRP protein when expressed in E. coli detected a specific differential band (∼11 kDa) on SDS- PAGE after IPTG induction. The functional analysis of wBsSRP in E. coli revealed that wBsSRP is essential for the survival of E. coli as well as for maintaining bacterial growth under various stress conditions. In vitro peroxidase protection assay during heat stress (50 and 100 °C) showed that in the presence of wBsSRP, peroxidase activity was significantly retained and/or increased. Based upon the findings, it is suggested that wBsSRP accentuated the effects of stress by acting as a protectant and by the stabilization of membranes, thereby contributing to the improved stress tolerance of the recombinant E. coli under various abiotic stress conditions. We suggest that these findings might provide the rationale for the mechanism of how these proteins obviate the adverse effects of dehydration stress.

In silico analysis, annotation and characterisation of putative ESTs from Sorghum bicolor associated with heat stress.

Owing to their sessile nature, plants experience a variety of environmental stresses, but tolerance to these adverse conditions is a very complex phenomenon. Among all stresses, heat stress is the most important constraint that affects plant yield in rain-fed areas. To shed some light on candidate genes involved in heat stress, sequences potentially associated with heat shock resistance were retrieved and identified by in silico analysis using the public sequence database of various plants. A total of 30,000 EST sequences were mined and 24 putative ESTs associated with heat stress were picked up for further studies. In silico analysis revealed that all ESTs were linked with the HSP family. Gene Ontology (GO) analysis revealed that the deduced protein sequences of the heat-linked 24 ESTs were involved in various biological pathways regulating heat stress response. Hydropathy analysis revealed that all protein sequences were hydrophilic in nature. Based on the phylogenetic analysis, all HSP-related protein sequences were divided into seven groups. Analysis of cis-elements provides molecular evidence for the possible involvement of hydrophilic ESTs in the process of abiotic stress tolerance in sorghum. Based on these results, it was suggested that putative ESTs may play an important role in heat stress tolerance.

In silico analysis of putative miRNAs and their target genes in sorghum (Sorghum bicolor).

MicroRNAs (miRNAs) are small endogenous genes regulators which regulate different processes underlying plant adaptation to abiotic stresses. To gain a deep understanding of role of miRNAs in plants, in the present study, we computationally analyzed different sorghum miRNAs in the drought-induced gene sequences. Homologous miRNA were identified using different plant miRNA databases. Using previously established genes databases, various targets of sorghum miRNAs were predicted viz: transcription factors, chaperonins, metabolic enzymes and other gene targets necessary for proper plant development. Analysis of cis-elements provides molecular evidence for the possible involvement of miRNAs in the process of abiotic stress tolerance in sorghum. Based on these results, it was suggested that miRNAs may play an important role in water stress tolerance.

Ethanol mediated enhancement in bacterial transformation

In molecular biology, transformation using E. coli as a host plays a key role in synthesizing gene libraries. The present study demonstrated a new ethanol-based method for transformation of plasmid DNA to E. coli. Ethanol at 10 percent concentration (v/v) showed best results. Further, as compared with traditional CaCl2 method, the transformation rate, using protocol outlined in this study, was very high, suggesting amenable for further applications.

Effect of media supplements and culture conditions on inulinase production by an actinomycete strain.

Streptomyces sp. GNDU 1 produced high levels of extra-cellular inulinase (0.552 IU/ml) after 24 h at pH 7.5, temperature 46 degrees C in the presence of 1% inulin. The optimum temperature and pH for enzyme activity were 60 degrees C and 5.5 respectively. Yeast extract as a nitrogen source was found to be most suitable one for inulinase production whereas ammonium ion was inhibitory to the enzymatic production. All these conditions make Streptomyces sp. GNDU 1, a potential candidate for industrial enzymatic production of fructose from inulin.