<i>In silico</i>
            identification and validation of phenolic lipids as potential inhibitor against bacterial and viral strains

Khatana, Kavita; Gupta, Anjali; Ghosal, Anujit; Dey, Pinki; Zafar, Fahmina; Srivastava, Anubha; Verma, Priya Ranjan Prasad

doi:10.1080/07391102.2023.2212811

Cited by 1 publication

(3 citation statements)

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“…These can be minimized via structural modifications of drugs and can help the medicinal chemists/pharmacists. [29,30] To evaluate the physicochemical and pharmacokinetic properties drugs need screening via physicochemical and pharmacokinetic tools before molecular docking simulations. These computational studies include certain tools like, swissADME, pkCSM, molinspiration, SwissDock, MarvinSketch, Discovery Studio, ChemDraw etc.…”

Section: In-silico Drug Developmentmentioning

confidence: 99%

“…Lipophilicity, log P, MW, TPSA, HBD, HBA, nRot, and aqueous solubility (log S) are key factors used to evaluate the physicochemical properties of a compound. [25,30,31] Figure 5. In-silico analysis and parameters of physicochemical properties.…”

Section: Physicochemical Propertiesmentioning

confidence: 99%

“…CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 are main cytochrome P450 inhibitors which alters the metabolism of drug. [25,30]…”

Section: Optimum Metabolism and Excretionmentioning

confidence: 99%

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Computational/In‐Silico Methods: An Influential Approach for Drug Designing and Development

Khatana,

Gupta,

Ghosal

et al. 2024

Macromolecular Symposia

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As the world is struggling with the pandemic. Various infectious diseases have become a threat to human health. Millions of deaths are caused by these microbial infections (bacterial, fungal, and viral infections). The process of designing and discovering new drugs is very expensive and it also consumes a good amount of time. As per available data, the process of discovery and designing takes 3–20 years to complete. There is a strong urge and demand to discover new methods to make the process of drug design and development more cost‐effective. Computational methods are one the novel methods for designing and developing a drug. In this respect, in‐silico parameters; ADME (Absorption, Distribution, Metabolism, and Excretion) models have been established with various levels of complication for the transmission of huge data of derivatives/ligands/drugs. Nowadays, in‐silico tools are more cost‐effective, faster, and simpler than transitional experimental trials. Currently, the pharmaceutical industry faces a huge erosion rate of preclinical and clinical applicants due to the unavailability of pharmacokinetics properties and huge toxicity. These can be minimized via structural modifications of drugs and can help medicinal chemists/pharmacists. In this report, various methodologies and steps have been explained via molecular docking that will lead to drug development in lesser time against various stains.

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Section: In-silico Drug Developmentmentioning

confidence: 99%

Section: Physicochemical Propertiesmentioning

confidence: 99%