Pharmacophore based virtual screening for identification of marine bioactive compounds as inhibitors against macrophage infectivity potentiator (Mip) protein of Chlamydia trachomatis

Vijayan, Ramachandran; Padmanaban, Elavarasi; Kalaiarasan, P.; Subbarao, Naidu; Manoharan, Natesan

doi:10.1039/c5ra24999f

Cited by 7 publications

(1 citation statement)

References 37 publications

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“…Furthermore, Fischer's randomization method was performed on the training set compounds in order to validate the statistical robustness of optimized model through verification of the correlation between the chemical structures and the biological activity [27]. In this validation process, the experimental activities of the training set used in HypoGen were scrambled randomly with the same parameters as those used for generating the original pharmacophore [28] [29]. A set of 19 random spreadsheets was generated with a confidence level of 95%.…”

Section: Generating and Validating 3d Qsar Pharmacophore Modelmentioning

confidence: 99%

Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors

Issa¹,

Sliman²,

Harbali³

2021

IJOC

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CDK 2 is one of the most important members of Cyclin-dependent kinases. It is a critical modulator of various oncogenic signaling pathways, and its activity is vital for loss of proliferative control during oncogenesis. This work has focused on developing a pharmacophore model for CDK 2 inhibitors by using a dataset of known inhibitors as a pre-filter throughout the virtual screening and docking process. Consequently, the best pharmacophore model was made of one hydrogen bond acceptor, and two aromatic ring features with a high correlation value of 0.906. The validation findings proved out that the selected model can be used as a filter to screen new molecules like Enamine kinase hinge region directed library against CDK 2 . As a result, 69 hits were subjected to molecular docking studies. Eventually, three compounds (5909, 701 and 8397) scored good interaction energy values and strong molecular interactions. Hence, they were identified as leads for novel CDK 2 inhibitors as anticancer drugs.

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Section: Generating and Validating 3d Qsar Pharmacophore Modelmentioning

confidence: 99%

Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors

Issa¹,

Sliman²,

Harbali³

2021

IJOC

View full text Add to dashboard Cite

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Structure-based inhibitor screening of natural products against NSP15 of SARS-CoV-2 revealed thymopentin and oleuropein as potent inhibitors

Vijayan

Gourinath

2021

J Proteins Proteom

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Coronaviruses are enveloped, non-segmented positive-sense RNA viruses with the largest genome among RNA viruses. Their genome contains a large replicase ORF which encodes nonstructural proteins (NSPs), structural, and accessory genes. NSP15 is a nidoviral RNA uridylate-specific endoribonuclease (NendoU) with C-terminal catalytic domain. The endoribonuclease activity of NSP15 interferes with the innate immune response of the host. Here, we screened Selleckchem Natural product database of the compounds against NSP15, and we found that thymopentin and oleuropein displayed highest binding energies. The binding of these molecules was further validated by molecular dynamic simulations that revealed them as very stable complexes. These drugs might serve as effective counter molecules in the reduction of virulence of this virus; may be more effective if treated in combination with replicase inhibitors. Future validation of both these inhibitors is worth the consideration for patients being treated for COVID-19.

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Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors

Dharavath

Vijayan

Kumari

et al. 2020

European Journal of Medicinal Chemistry

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Pharmacophore based virtual screening for identification of marine bioactive compounds as inhibitors against macrophage infectivity potentiator (Mip) protein of Chlamydia trachomatis

Abstract: Macrophage infectivity potentiator (Mip) is the virulence factor from Chlamydia trachomatis that is primarily responsible for causing sexually transmitted diseases (STDs) and blindness.

Cited by 7 publications

References 37 publications

Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors

Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors

Structure-based inhibitor screening of natural products against NSP15 of SARS-CoV-2 revealed thymopentin and oleuropein as potent inhibitors

Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors

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Pharmacophore based virtual screening for identification of marine bioactive compounds as inhibitors against macrophage infectivity potentiator (Mip) protein of Chlamydia trachomatis

Abstract: Macrophage infectivity potentiator (Mip) is the virulence factor from Chlamydia trachomatis that is primarily responsible for causing sexually transmitted diseases (STDs) and blindness.

Cited by 7 publications

References 37 publications

Pharmacophore Based Virtual Screening for Identification of Novel CDK&lt;sub&gt;2&lt;/sub&gt; Inhibitors

Pharmacophore Based Virtual Screening for Identification of Novel CDK&lt;sub&gt;2&lt;/sub&gt; Inhibitors

Structure-based inhibitor screening of natural products against NSP15 of SARS-CoV-2 revealed thymopentin and oleuropein as potent inhibitors

Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors

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Product

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Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors

Pharmacophore Based Virtual Screening for Identification of Novel CDK<sub>2</sub> Inhibitors