A vending machine for drug-like molecules – automated synthesis of virtual screening hits

McMillan, Angus E.; Wu, Wilson W. X.; Nichols, Paula L.; Wanner, Benedikt; Bode, Jeffrey W.

doi:10.1039/d2sc05182f

Cited by 8 publications

(6 citation statements)

References 44 publications

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“…[30][31][32][33][34] Cronin and co-workers developed robotic platforms for use in advanced synthetic chemistry. [35][36][37][38][39][40][41][42][43] Other researchers have focused on the development of ow systems in the analysis of organometallic catalysis including Bode, [44][45][46][47] Lapkin, 48 and Burés, and Larossa. 49 Apart from accelerating the execution of synthesis tasks, automation and data science have the potential to fundamentally change how we execute and understand chemistry.…”

Section: Stuart C: Smithmentioning

confidence: 99%

Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding

Smith,

Horbaczewskyj,

Tanner

et al. 2024

Digital Discovery

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Section: Stuart C: Smithmentioning

confidence: 99%

Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding

Smith,

Horbaczewskyj,

Tanner

et al. 2024

Digital Discovery

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“…Molecular docking aims to screen the ligand activity on the target with reference to the binding affinity score [38]. Binding affinity is a negative free energy from the result of ligand-protein complex interaction that works according to the law of thermodynamics [39,40]. This is also proportional to the increase in the inhibitor activity on the target by ligands with more negative binding affinity scores.…”

Section: Molecular Interaction Between the Hiv1 Protease And Query Co...mentioning

confidence: 99%

Bioinformatics study of selective inhibitor from <i>Garcinia mangostana</i> L. tackle HIV‑1 infection

Kharisma,

Ansori,

Jakhmola

et al. 2024

Food systems

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HIV has a host cell, T‑cell lymphocytes with CD4+ receptors. HIV drugs have the inhibitory activity on HIV‑1 protease by producing chemical bonding interactions such as hydrogen and hydrophobic. However, some cases show long-term side effects that may be harmful from the use of synthetic antiretrovirals. This requires new innovations to make drugs based on natural resources or alternative medicine for handling these cases. Natural-based drugs are claimed to reduce the side effects produced. Garcinia mangostana L. or queen of fruit is widely found in Southeast Asia. Many parts of this plant, such as fruits, are used for traditional medicine. Research with in vitro and in vivo approaches reveals that mangostin compounds from Garcinia mangostana L. can be an antiviral candidate. Garcinia mangostana L. has the main chemical compounds of garciniaxanthone, garcinone A, and mangostin. This study uses garciniaxanthone, garcinone A, and mangostin compounds to reveal the molecular mechanism of the antiviral activity in Garcinia mangostana L. through inhibition of HIV‑1 protease with a bioinformatics approach. In silico methods used in this study are druglikeness, molecular docking, interactions, visualization, and dynamic simulation. Garciniaxanthon B, garcinone B, and beta-mangostin from Garcinia mangostana L. have potential as antiretroviral agents for the treatment of HIV‑1 infection. The three compounds are predicted to inhibit the protease activity in HIV‑1 with a more negative binding affinity score, form ligand-protein molecular complexes with van der Waals, hydrogen, pi/alkyl/anion/ sigma bonds, form stable bonds and drug-like molecules.

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“…1−7 Recently, we described the use of a simple console with preinstalled highly optimized reaction specific automated sequences, which performs automated organic reactions and uses prepacked reaction capsules containing all of the reagents and purification materials needed for the transformation, workup, and product isolation (Figure S1). 8,9 In line with our goal of expanding the capabilities of this highly robust, enabling technology, we now report a fully automated, capsule-based approach to Suzuki−Miyaura cross couplings (Figure 1). This millimole scale process is easy to use and effective for a broad scope of substrates and requires no filtration of the palladium catalyst and no tedious workup.…”

mentioning

confidence: 90%

Automated, Capsule-Based Suzuki–Miyaura Cross Couplings

Coin

Jiang²,

Bordi³

et al. 2023

Org. Lett.

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The development of an automated process for Suzuki−Miyaura cross couplings is described, in which the complete reaction, workup, and product isolation are effected automatically with no user involvement, aside from loading of the starting materials and reaction capsule. This practical and simple method was successfully demonstrated to provide the desired biaryl products using a range of aryl bromides and boronic acids and is also effective for the late-stage functionalization of aryl halides in bioactive molecules.Letter pubs.acs.org/OrgLett

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A vending machine for drug-like molecules – automated synthesis of virtual screening hits

Abstract: As a result of high false positive rates in virtual screening campaigns, prospective hits must be synthesised for validation. When done manually, this is a time consuming and laborious process....

Cited by 8 publications

References 44 publications

Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding

Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding

Bioinformatics study of selective inhibitor from <i>Garcinia mangostana</i> L. tackle HIV‑1 infection

Automated, Capsule-Based Suzuki–Miyaura Cross Couplings

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