Antibacterial efficacy of fractions and compounds from Indigofera barberi: Identification of DNA gyrase B inhibitors through pharmacophore based virtual screening

Bhaskar, Baki Vijaya; Mohan, Aluru Ram; Babu, Tirumalasetty Muni Chandra; Rajesh, Sivarathri Siva; Bhuvaneswar, Cherukupalle; Sivaraman, Thirunavakkarasu; Gunasekar, Duvvuru; Rajendra, Wudayagiri

doi:10.1016/j.procbio.2016.08.031

Cited by 12 publications

(4 citation statements)

References 32 publications

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“…Additionally, there was an upregulation of inflammatory genes including Mtor, Tgfb1, and tnf. These findings align with our earlier hypotheses and support the proposed pathway involving the role of adiponectin [98][99][100] Future Directions and Challenges: A multimodal strategy is required for future developments in adiponectin-based diabetic therapy. Adiponectin receptor agonists are being developed by researchers in order to imitate the positive effects of adiponectin on insulin sensitivity and glucose metabolism.…”

Section: Single Cell Data From Db/db Mice Pancreatic Islet Cellssupporting

confidence: 89%

<strong>Adiponectin: A Promising Target for the Treatment of Diabetes and Its Complications </strong>

Begum,

Choubey,

Tirumalasetty

et al. 2023

Preprint

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Diabetes mellitus, a chronic metabolic disorder characterized by hyperglycemia, presents a formidable global health challenge with its associated complications. Adiponectin, an adipocyte-derived hormone, has emerged as a significant player in glucose metabolism and insulin sensitivity. Beyond its metabolic effects, adiponectin exerts anti-inflammatory, anti-oxidative, and vasoprotective properties, making it an appealing therapeutic target for mitigating diabetic complications. The molecular mechanisms by which adiponectin impacts critical pathways implicated in diabetic nephropathy, retinopathy, neuropathy, and cardiovascular problems are thoroughly examined in this study. In addition, we explore possible treatment options for increasing adiponectin levels or improving its downstream signaling. The multifaceted protective roles of adiponectin in diabetic complications suggest its potential as a novel therapeutic avenue. However, further translational studies and clinical trials are warranted to fully harness the therapeutic potential of adiponectin in the management of diabetic complications. This review highlights adiponectin as a promising target for the treatment of diverse diabetic complications and encourages continued research in this pivotal area of diabetes therapeutics.

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Section: Single Cell Data From Db/db Mice Pancreatic Islet Cellssupporting

confidence: 89%

<strong>Adiponectin: A Promising Target for the Treatment of Diabetes and Its Complications </strong>

Begum,

Choubey,

Tirumalasetty

et al. 2023

Preprint

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“…Absorption spectral data (molar absorption coefficients, absorption maxima, solvents, and literature citations) are listed in Table and the Supporting Information (Table S1) for all 177 flavonoids. ,,,,− …”

Section: Resultsmentioning

confidence: 99%

Digital Database of Absorption Spectra of Diverse Flavonoids Enables Structural Comparisons and Quantitative Evaluations

et al. 2023

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Flavonoids play diverse roles in plants, comprise a non-negligible fraction of net primary photosynthetic production, and impart beneficial effects in human health from a plant-based diet. Absorption spectroscopy is an essential tool for quantitation of flavonoids isolated from complex plant extracts. The absorption spectra of flavonoids typically consist of two major bands, band I (300–380 nm) and band II (240–295 nm), where the former engenders a yellow color; in some flavonoids the absorption tails to 400–450 nm. The absorption spectra of 177 flavonoids and analogues of natural or synthetic origin have been assembled, including molar absorption coefficients (109 from the literature, 68 measured here). The spectral data are in digital form and can be viewed and accessed at . The database enables comparison of the absorption spectral features of 12 distinct types of flavonoids including flavan-3-ols (e.g., catechin, epigallocatechin), flavanones (e.g., hesperidin, naringin), 3-hydroxyflavanones (e.g., taxifolin, silybin), isoflavones (e.g., daidzein, genistein), flavones (e.g., diosmin, luteolin), and flavonols (e.g., fisetin, myricetin). The structural features that give rise to shifts in wavelength and intensity are delineated. The availability of digital absorption spectra for diverse flavonoids facilitates analysis and quantitation of these valuable plant secondary metabolites. Four examples are provided of calculationsmulticomponent analysis, solar ultraviolet photoprotection, sun protection factor (SPF), and Förster resonance energy transfer (FRET)for which the spectra and accompanying molar absorption coefficients are sine qua non.

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“…Molecular docking was performed for the pharmacophoric hits using the docking module of MOE [31]. Hydrogens were added to the protein and subjected to protonation 3D.…”

Section: Molecular Dockingmentioning

confidence: 99%

Structure-Based Virtual Screening of Pseudomonas aeruginosa LpxA Inhibitors using Pharmacophore-Based Approach

et al. 2020

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Multidrug resistance in Pseudomonas aeruginosa is a noticeable and ongoing major obstacle for inhibitor design. In P. aeruginosa, uridine diphosphate N-acetylglucosamine (UDP-GlcNAc) acetyltransferase (PaLpxA) is an essential enzyme of lipid A biosynthesis and an attractive drug target. PaLpxA is a homotrimer, and the binding pocket for its substrate, UDP-GlcNAc, is positioned between the monomer A–monomer B interface. The uracil moiety binds at one monomer A, the GlcNAc moiety binds at another monomer B, and a diphosphate form bonds with both monomers. The catalytic residues are conserved and display a similar catalytic mechanism across orthologs, but some distinctions exist between pocket sizes, residue differences, substrate positioning and specificity. The analysis of diversified pockets, volumes, and ligand positions was determined between orthologues that could aid in selective inhibitor development. Thenceforth, a complex-based pharmacophore model was generated and subjected to virtual screening to identify compounds with similar pharmacophoric properties. Docking and general Born-volume integral (GBVI) studies demonstrated 10 best lead compounds with selective inhibition properties with essential residues in the pocket. For biological access, these scaffolds complied with the Lipinski rule, no toxicity and drug likeness properties, and were considered as lead compounds. Hence, these scaffolds could be helpful for the development of potential selective PaLpxA inhibitors.

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Antibacterial efficacy of fractions and compounds from Indigofera barberi: Identification of DNA gyrase B inhibitors through pharmacophore based virtual screening

Cited by 12 publications

References 32 publications

<strong>Adiponectin: A Promising Target for the Treatment of Diabetes and Its Complications </strong>

<strong>Adiponectin: A Promising Target for the Treatment of Diabetes and Its Complications </strong>

Digital Database of Absorption Spectra of Diverse Flavonoids Enables Structural Comparisons and Quantitative Evaluations

Structure-Based Virtual Screening of Pseudomonas aeruginosa LpxA Inhibitors using Pharmacophore-Based Approach

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