Peptide Similarity Search Based and Virtual Screening Based Strategies to Identify Small Molecules to Inhibit CarD–RNAP Interaction in M. tuberculosis

Priya, V.; Swaminathan, Priya; Muddapur, Uday M.; Fandilolu, Prayagraj M.; Parulekar, Rishikesh S.; Sonawane, Kailas D.

doi:10.1007/s10989-018-9716-7

Cited by 12 publications

(7 citation statements)

References 31 publications

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“…Also, the model quality is evaluated by plotting energies across amino acid sequence positions. The modeled structure of ssGP is submitted to this tool for evaluation [14,15,16,17].…”

Section: Analysis Of Modeled Tertiary Structurementioning

confidence: 99%

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Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus

Muddapur

Melmalagi

Kamble

et al. 2021

JPRI

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Super small secreted glycoprotein (ssGP) is a virulent protein that plays a vital role during the Ebola viral infection. This study entails in silico structural and finding inhibitor compound for the secreted glycoprotein of Reston ebola virus (strain Philippines-96). The physical and stereochemical properties and the protein's secondary and tertiary structure were predicted initially. Later, as the predicted model was evaluated to be a reliable structure, binding pockets were predicted, and known binding ligands to similar proteins were identified. Analogue compounds to known ligands were collected and docked against ssGP. The compound with the least binding energy was identified and recommended as a potent inhibitor towards ssGP. From this study, in-vitro and in-vivo analysis was computed for the selected ligand for designing effective drugs against Reston ebolavirus.

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“…Also, the model quality is evaluated by plotting energies across amino acid sequence positions. The modeled structure of ssGP is submitted to this tool for evaluation [14,15,16,17].…”

Section: Analysis Of Modeled Tertiary Structurementioning

confidence: 99%

“…Based on the percentage of residues which fall in these regions portray the reliability level of the predicted structure. The modeled structure of ssGP is submitted to this tool to check its stereo chemical quality [14,15,16].…”

Section: Analysis Of Modeled Tertiary Structurementioning

confidence: 99%

Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus

Muddapur

Melmalagi

Kamble

et al. 2021

JPRI

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“…. [33] The 4KBM complex of CarD-RNAP was submitted to Protein Interaction Analysis panel of BioLuminate 1.5 program of Schrodinger to understand the nature of the complex.…”

Section: Peptidomimetics Design: In Silico Approachesmentioning

confidence: 99%

Peptidomimetics in Silico

Tomasella

Floris

Guccione

et al. 2020

Molecular Informatics

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Endogenous peptides as part of physiological processes are targets of interest when it comes to finding desirable therapeutics which are able to modulate molecular interactions. The major limits presented by peptides when they are used as drugs have motivated the research of the synthesis of peptidomimetics obtained through chemical modification and the use of in silico approaches. Here recent works on the discovery of peptidomimetics by computational methods are reported. Together with molecular dynamic simulations, the use of pharmacophore research simulations helps to gain insight into and understand the molecular determinants underlying the physiological processes.

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“…For the preliminary stage of drug development, computer-aided in silico strategies have become vital as they support more cost-effectively. [28][29][30] For the development of bioactive phytoconstituents, the global research scenario recommends using virtual screening methods/technology. 31 Prediction of possible pharmacological activity via in silico approach is based on the structure-activity relationship, which is usually correlated with the experimental data.…”

Section: Introductionmentioning

confidence: 99%

A comparative assessment ofin vitrocytotoxic activity and phytochemical profiling ofAndrographis nallamalayanaJ.L.Ellis andAndrographis paniculata(Burm. f.) Nees using UPLC-QTOF-MS/MS approach

et al. 2021

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Peptide Similarity Search Based and Virtual Screening Based Strategies to Identify Small Molecules to Inhibit CarD–RNAP Interaction in M. tuberculosis

Cited by 12 publications

References 31 publications

Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus

Insilco Study on the Structural Characterization and Inhibitor Detection for Super Small Secreted Glycoprotein of Reston ebolavirus

Peptidomimetics in Silico

A comparative assessment ofin vitrocytotoxic activity and phytochemical profiling ofAndrographis nallamalayanaJ.L.Ellis andAndrographis paniculata(Burm. f.) Nees using UPLC-QTOF-MS/MS approach

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