2. Drug designing in novel drug discovery: Trends, scope and relevance

Rajpoot, Meenakshi; Bhattacharyya, Rajasri; Gupta, Girish Kumar; Sharma, Anil Kumar; Kumar, Vinod

doi:10.1515/9783110368826-004

Cited by 2 publications

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“…In addition, the present work reports the information on the chemical reactivity of the molecules under study through Density Functional Theory (DFT) derived concepts, which shows correlation of their biological activity [ 63 , 64 , 65 , 66 , 67 , 68 , 69 ]. Further, the chemical reactivity properties of these molecules were further analyzed using global and local descriptors by extracting the information about their biological reactivity for designing new medical drugs [ 70 , 71 , 72 , 73 , 74 ].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

et al. 2021

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Candida albicans, an opportunistic fungal pathogen, frequently colonizes immune-compromised patients and causes mild to severe systemic reactions. Only few antifungal drugs are currently in use for therapeutic treatment. However, evolution of a drug-resistant C. albicans fungal pathogen is of major concern in the treatment of patients, hence the clinical need for novel drug design and development. In this study, in vitro screening of novel putative pyrrolo[1,2-a]quinoline derivatives as the lead drug targets and in silico prediction of the binding potential of these lead molecules against C. albicans pathogenic proteins, such as secreted aspartic protease 3 (SAP3; 2H6T), surface protein β-glucanase (3N9K) and sterol 14-alpha demethylase (5TZ1), were carried out by molecular docking analyses. Further, biological activity-based QSAR and theoretical pharmacokinetic analysis were analyzed. Here, in vitro screening of novel analogue derivatives as drug targets against C. albicans showed inhibitory potential in the concentration of 0.4 µg for BQ-06, 07 and 08, 0.8 µg for BQ-01, 03, and 05, 1.6 µg for BQ-04 and 12.5 µg for BQ-02 in comparison to the standard antifungal drug fluconazole in the concentration of 30 µg. Further, in silico analysis of BQ-01, 03, 05 and 07 analogues docked on chimeric 2H6T, 3N9K and 5TZ1 revealed that these analogues show potential binding affinity, which is different from the therapeutic antifungal drug fluconazole. In addition, these molecules possess good drug-like properties based on the determination of conceptual Density Functional Theory (DFT)-based descriptors, QSAR and pharmacokinetics. Thus, the study offers significant insight into employing pyrrolo[1,2-a]quinoline analogues as novel antifungal agents against C. albicans that warrants further investigation.

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Section: Introductionmentioning

confidence: 99%

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

et al. 2021

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Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study

Flores-Holguín,

Frau,

Glossman-Mitnik

2023

Preprint

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Romidepsin is a cyclic peptide derived from a natural product that has shown remarkable therapeutic potential for the treatment of cancer and other diseases. In this study, we employ a CDFT-based Computational Peptidology methodology to investigate the chemical reactivity and bioactivity properties of Romidepsin. Our approach combines conceptual density functional theory descriptors with cheminformatics tools to estimate the bioactivity scores, and identify the drug-likeness of Romidepsin. Our results provide insights into the potential of Romidepsin as a useful drug candidate for various therapeutic applications beyond cancer treatment.

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2. Drug designing in novel drug discovery: Trends, scope and relevance

Cited by 2 publications

References 0 publications

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study

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