Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates

Joshi, Madhavi; Purohit, Maitree; Shah, Dhriti; Patel, Devanshi; Depani, Preksha; Moryani, Premkumar; Krishnakumar, Amee

doi:10.1007/s11030-022-10480-y

Cited by 1 publication

(2 citation statements)

References 60 publications

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“…The best alignment score was 32.476. Other in silico studies with similar method showed lower alignment values than our work [15,16], as well as works that looked for antimicrobial activity [17,18], indicating good quality of the pharmacophoric alignment.…”

Section: Pharmacophoric Model Generationsupporting

confidence: 66%

“…Out of the molecules tested, only two (02) did not show carcinogenic properties, testing positive for mice and rats. The Ames test is a method that can determine, using bacteria, whether a molecule or chemical product has mutagenic capacity for the genetic material of the tested organism [17]. From the 18 molecules analyzed, nine (09) were considered mutagenic (Table 3).…”

Section: Predictions Of Toxicological and Pharmacokinetic Properties ...mentioning

confidence: 99%

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Hierarchical Virtual Screening of Potential New Antibiotics from Polyoxygenated Dibenzofurans against Staphylococcus aureus Strains

Oliveira,

Lima,

Silva

et al. 2023

Pharmaceuticals

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Staphylococcus aureus is a microorganism with high morbidity and mortality due to antibiotic-resistant strains, making the search for new therapeutic options urgent. In this context, computational drug design can facilitate the drug discovery process, optimizing time and resources. In this work, computational methods involving ligand- and structure-based virtual screening were employed to identify potential antibacterial agents against the S. aureus MRSA and VRSA strains. To achieve this goal, tetrahydroxybenzofuran, a promising antibacterial agent according to in vitro tests described in the literature, was adopted as the pivotal molecule and derivative molecules were considered to generate a pharmacophore model, which was used to perform virtual screening on the Pharmit platform. Through this result, twenty-four molecules were selected from the MolPort® database. Using the Tanimoto Index on the BindingDB web server, it was possible to select eighteen molecules with greater structural similarity in relation to commercial antibiotics (methicillin and oxacillin). Predictions of toxicological and pharmacokinetic properties (ADME/Tox) using the eighteen most similar molecules, showed that only three exhibited desired properties (LB255, LB320 and LB415). In the molecular docking study, the promising molecules LB255, LB320 and LB415 showed significant values in both molecular targets. LB320 presented better binding affinity to MRSA (−8.18 kcal/mol) and VRSA (−8.01 kcal/mol) targets. Through PASS web server, the three molecules, specially LB320, showed potential for antibacterial activity. Synthetic accessibility (SA) analysis performed on AMBIT and SwissADME web servers showed that LB255 and LB415 can be considered difficult to synthesize and LB320 is considered easy. In conclusion, the results suggest that these ligands, particularly LB320, may bind strongly to the studied targets and may have appropriate ADME/Tox properties in experimental studies.

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Section: Pharmacophoric Model Generationsupporting

confidence: 66%

Section: Predictions Of Toxicological and Pharmacokinetic Properties ...mentioning

confidence: 99%

Hierarchical Virtual Screening of Potential New Antibiotics from Polyoxygenated Dibenzofurans against Staphylococcus aureus Strains

Oliveira,

Lima,

Silva

et al. 2023

Pharmaceuticals

View full text Add to dashboard Cite

show abstract

Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates

Cited by 1 publication

References 60 publications

Hierarchical Virtual Screening of Potential New Antibiotics from Polyoxygenated Dibenzofurans against Staphylococcus aureus Strains

Hierarchical Virtual Screening of Potential New Antibiotics from Polyoxygenated Dibenzofurans against Staphylococcus aureus Strains

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