Molecular Docking of Fructose-Derived Nucleoside Analogs Against Reverse Transcriptase of Hiv-1

Monteiro, Alex; Scotti, Marcus Tullius

doi:10.3390/mol2net-05-06178

Cited by 6 publications

(5 citation statements)

References 36 publications

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“…The software CDK Descriptor Calculator v1.4.8 was used to generate the molecular descriptors. After this, the molecules were imported into the software OSIRIS DataWarrior 5.0 to estimate the risks of cytotoxicity based on four parameters: mutagenicity (MUT), carcinogenicity (CAR), toxic effect on the reproductive system (ESR) and skin irritability (IRR) [3,4,5,6].…”

Section: Methodsmentioning

confidence: 99%

In Silico Studies for Bioactive Proposal Against Human Retinoblastoma From 3,4,5-Trihydroxycinamic Acid Derivatives

Monteiro

Sousa

Moura

et al. 2019

Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th Edition

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Graphical Abstract AbstractRetinoblastoma is a pediatric malignant tumor, common in children up to 5 years old. It is a disease commonly developed from retinoblasts [1], therefore the eye presents as the primary symptom the leukocoria (white reflex that occurs when the retina is exposed), this signal occurs due to displacement of the retina caused by tumor growth. The disease can affect only one eye (unilateral) or both eyes (bilateral). Depending on the region in which the tumor develops, the optic nerve and central nervous system may be compromised. Phenylpropanoids are widely studied anti-tumor bioactives in medicinal chemistry, which are present in several studies with good results against brain, breast, prostate and other tumors. This research aims to present, through in silico tools, bioactive with antitumor profile for retinoblastoma of 3,4,5-trihydroxycinnamic acid derivatives.

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Section: Methodsmentioning

confidence: 99%

In Silico Studies for Bioactive Proposal Against Human Retinoblastoma From 3,4,5-Trihydroxycinamic Acid Derivatives

Monteiro

Sousa

Moura

et al. 2019

Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th Edition

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“…This online software predicts the different toxic effects such as mutagenicity, irritation actions, mutagenicity, productiveness. The properties of drug-likeness and goof ADMET profile help select safe antiviral drugs for humans (Monteiro et al, 2019).…”

Section: Admetsar Profiling and Toxicity Validationmentioning

confidence: 99%

In-silicoStructural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP40) of Marburg Virus: A Causative Agent of MAVD

Quazi¹,

Golani

Akhta

et al. 2021

Preprint

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The Marburg virus (MARV) is reported to induce extreme hemorrhagic fever (MHF) with a high degree of infectivity and lethality in both human and non-human primates. An appropriate vaccination for this virus’s treatment is not yet usable, and thus needs intensive attempts on multiple scales. In this study, we employed the Computer-Aided Drug Design (CADD) based approach to identify the drug-like compounds inhibiting the replication of the Viral protein (VP40) of MARV. Our database search using an online database “PubChem” retrieved ∼3000 compounds structure-based similarity. Lipinski’s rule was applied to evaluate further the drug-like compounds, followed by molecular docking-based screening, and the selection of screening ligand complex with VP40 based on S-score (lower than reference Favipiravir inhibitor) and root-mean-square-deviation (RMSD) value (probably less than 2) using AutoDock 4.2. Resultantly, ∼100 compounds were identified having strong interaction with VP40 of MARV. After evaluating their binding energy using the AutoDock 4.2 software, four compounds (CID-67534452, CID-72201087, CID-123273976, CID-153708661) were identified that showed strongest binding energy with VP40 of MARV and strong inhibition effect than the Favipiravir. Robust binding energy, useful ADMET parameters and drug-likeness suggest that these candidates “CID-67534452, CID-72201087, CID-123273976, CID-153708661” have tremendous potential to stop the replication of MARV, hence might lead to the cure of MAVD.

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“…ADME profiling of the lead compound was determined by making use of online SwissADME tool [12,13]. The significant parameters associated with ADME properties such as Lipinski's rule of five, the solubility of the drug, pharmacokinetics properties and drug-like characteristic were predicted [14].…”

Section: Validation and Admet Analysismentioning

confidence: 99%

Using the Pharmacophoric features of Azithromycin to design potential SARS-CoV-2 inhibitor

Ikpeazu¹,

Amaku²,

Otuokere³

et al. 2020

EJERS

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The outbreak of novel coronavirus (SARS-CoV-2) found in Wuhan China is rapidly spreading to all nations of the world. Currently, there are no approved drugs for the treatment of the novel coronaviral disease. Meanwhile, repositioning of some antibiotics, antiviral and antimalaria drugs have been employed. In this study, we used azithromycin as a model drug to virtual screen the ZINC database and the molecules obtained were docked against SARS-CoV-2 protein with PDB code: 5r7y. The best five ligands with high affinity for the target protein was compared with the reference molecule (Azithromycin). The docking score for the predicted ligands with high affinity for the target protein include ZINC10635972 (-6.3 kcal/mol), ZINC02651653 (-6.2 kcal/mol), ZINC09728215 (-6.2 kcal/mol), ZINC15003138 (-6.1 kcal/mol), ZINC89836288 (-6.1 kcal/mol) and azithromycin (+28.2 kcal/mol). The lead molecule (ZINC10635972) was observed to interacted with LUE 141, ASN 142, SER 144, SER 46, GLY 189, GLU 166, MET 165, HIS163, MET 49, HIS 164, PHE 140, GLY 143,THR 25, CYS 145, HIS 41, CYS 44 and THR 45. Meanwhile, hydrogen bond was predominant in the ZINC10635972-5r7y interaction. The lead molecule demonstrated good pharmacokinetics properties, drug-like characteristic and moderate chemical reactivity index. Besides, ZINC10635972 was noticed to fit the class 5 toxicity index. Hence, ZINC10635972 is a promising compound that should be further examined as drug candidates before clinical evaluation.

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Molecular Docking of Fructose-Derived Nucleoside Analogs Against Reverse Transcriptase of Hiv-1

Cited by 6 publications

References 36 publications

In Silico Studies for Bioactive Proposal Against Human Retinoblastoma From 3,4,5-Trihydroxycinamic Acid Derivatives

In Silico Studies for Bioactive Proposal Against Human Retinoblastoma From 3,4,5-Trihydroxycinamic Acid Derivatives

In-silicoStructural and Molecular Docking-Based Drug Discovery Against Viral Protein (VP40) of Marburg Virus: A Causative Agent of MAVD

Using the Pharmacophoric features of Azithromycin to design potential SARS-CoV-2 inhibitor

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