Predicting ADME Properties of Chemicals

Shin, Hyun Kil; Kang, Young Mook; No, Kyoung Tai

doi:10.1007/978-94-007-6169-8_59-1

Cited by 16 publications

(7 citation statements)

References 102 publications

(91 reference statements)

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“…ADME properties of drugs determine their eventual fate in the body (Shin et al, 2016 ). Drugs for oral administration should be well absorbed in the GIT for optimal pharmacokinetics.…”

Section: Discussionmentioning

confidence: 99%

Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum

Ononamadu¹,

Ibrahim²

2021

bta

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Gymnema sylvestre and Combretum micranthum are well known for their ethno-medicinal uses in the northwest of Nigeria. In our recent study, we demonstrated the antidiabetic and antioxidant activities of the aqueous-methanol extracts of the two plants and identified some potentially active compounds. The present study aimed to conduct molecular docking and ADME/drug-likeness screening of the identified potentially active candidate compounds from aqueous-methanol extracts of G. sylvestre and C. micranthum leaves by using in silico techniques. Molecular docking of compounds on target proteins (α-amylase, α-glucosidase, and phosphorylated insulin receptor tyrosine kinase) was performed using Molsoft ICM-pro 3.8-3. The physicochemical, ADME, and drug-likeness parameters were computed using the SwissADME online program. The result corroborated the antidiabetic activities of the plants with significant binding interactions between compounds A (2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethy-l2H-1-benzopyran-7-ol acetate), D (9,13-di-cis-retinoic acid), E (4-hydroxycinnamic acid), F ((-)-11-hydroxy-9,10-dihydrojasmonic acid), G (colnelenic acid), H (glyinflanin A), I (6,8a-seco-6,8a-deoxy-5-oxoavermectin “2a” aglycone), and J (3-deshydroxysappanol trimethyl ether) and at least one of the three target proteins. Four compounds, namely A (2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate), E (4-hydroxycinnamic acid), H (glyinflanin A), and J (3-deshydroxysappanol trimethyl ether), yielded the best docking scores with respect to the target proteins, of which three (E (4-hydroxycinnamic acid), H (glyinflanin A), and J (3-deshydroxysappanol trimethyl ether)) were identified to have relatively optimal drug-likeness and medicinal chemistry characteristics. Thus, the present study concluded that these compounds may have contributed to the observed antidiabetic properties of these plants and can be investigated further as drugs or drug-like compound candidates.

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“…ADME properties of drugs determine their eventual fate in the body (Shin et al, 2016 ). Drugs for oral administration should be well absorbed in the GIT for optimal pharmacokinetics.…”

Section: Discussionmentioning

confidence: 99%

Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum

Ononamadu¹,

Ibrahim²

2021

bta

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“…ADME data is crucial in drug development project whether it is determined by in vitro, in vivo or computational approaches because many drug development project failed during clinical trials due to poor ADME data [67]. Computational analysis of ADME profile of drug candidates is very fast and cost effective compare to other methods.…”

Section: Discussionmentioning

confidence: 99%

Virtual Screening of Some Antivirals That Can Be Repurposed As Potential Effective Drugs against SARS-CoV-2

Rahman

Banik²,

Chowdhury³

et al. 2020

Preprint

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<p>SARS-CoV-2 has triggered a big epidemic among people around the world and it is the newest in the sequence to be prevalent among other infectious diseases. Drug repurposing concept has been utilized effectively for numerous viral infections. Considering the situation and the urgency, the idea of drug repurposing for coronavirus infection (COVID-19) is also being studied. Screening with molecular docking method for 29 antiviral drugs was performed against SARSCoV-2 primary protease proteins (MPP), spike ecto-domain, spike receptor binding domain, Nsp9 RNA binding protein,and HR2 domain. Among these drugs, Indinavir, Sorivudine, Cidofovir and Darunavir show minimum docking scores with all key proteins in terms of least binding energy. For ADME (Absorption, Distribution, Metabolism, and Excretion) analysis, the top 4 drug candidates were further used to examine their drug profiles for suitability against SARS-CoV-2. The toxicity testing of top drug candidates showed no significant carcinogenic, mutagenic or skin irritating impacts. Indinavir may possess some complexity to heart. In addition, the drug similarity prediction revealed several approved structural analogues such as Telbivudine, Tenofovir, Amprenavir, Fosamprenavir etc which also could be used to treat viral infections. The study may speed up the findings of therapeutics against SARS-CoV-2. <br></p>

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“…The permeability of the gut-blood barrier is predicted by the Caco-2 parameter. It is a non-active transport evaluation used in blood absorption assay and is expressed in nm/s 24 . This parameter helps to identify and evaluate the approximate passage of substances through the gut wall.…”

Section: Molecular and Principal Descriptors Of The Ligandmentioning

confidence: 99%

In-silico and in-vitro study reveals Ziprasidone as a potential aromatase inhibitor against breast carcinoma

Sahu

Ahmad

Imtiyaz

et al. 2023

Preprint

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Aromatase enzyme plays a fundamental role in the development of estrogen receptors and due to this functionality, the enzyme has gained significant attention as a therapeutic for reproductive disorders and cancer diseases. The aromatase inhibitors, currently in clinical use, have such serious side effects that it is crucial to find novel aromatase inhibitors with more selective, less toxic, and more effective drug potency. The research framework of this study is to identify a potent inhibitor for the aromatase target by profiling molecular descriptors of the ligand and to find a functional pocket in the target by docking and MD simulations. For assessing cellular and metabolic activities as indicators of cell viability and cytotoxicity, in-vitro studies were performed by using the colorimetric MTT assay. Aromatase activities were determined by a fluorometric method. Cell morphology was assessed by phase-contrast light microscopy. Flow cytometry and Annexin V-FITC/PI staining assay determined cell cycle distribution and apoptosis. This study reports that CHEMBL598797 (Ziprasidone) is the most promising compound that showed excellent aromatase inhibitory activity. By using better drug design methods and experimental studies, our study identified a novel compound that could be effective as a high-potential drug candidate against aromatase enzyme. We conclude that the compound ziprasidone effectively blocks the cell cycle at the G1-S phase and induces cancer cell death. Further, in-vivo studies are vital for developing ziprasidone as an anticancer agent. Lastly, our research outcomes based on the results of the in-silico experiments may pave the way for identifying effective drug candidates fortherapeutic use in breast cancer.

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Predicting ADME Properties of Chemicals

Cited by 16 publications

References 102 publications

Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum

Molecular docking and prediction of ADME/drug-likeness properties of potentially active antidiabetic compounds isolated from aqueous-methanol extracts of Gymnema sylvestre and Combretum micranthum

Virtual Screening of Some Antivirals That Can Be Repurposed As Potential Effective Drugs against SARS-CoV-2

In-silico and in-vitro study reveals Ziprasidone as a potential aromatase inhibitor against breast carcinoma

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