Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes

Alıcı, Hakan; Tahtacı, Hakan; Demır, Kadir

doi:10.1016/j.compbiolchem.2022.107657

Cited by 17 publications

(14 citation statements)

References 127 publications

(136 reference statements)

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“…Insufficient or a complete lack of evaluation of a compound's ADME parameters and drug‐likeness properties leads to the failure of drug candidate compound before it even reaches the clinical trial stage [42,43,54] . In this context, various ADME parameters of the synthesized compounds were calculated in order to provide a solid foundation for this research and are listed in Table 3.…”

Section: Resultsmentioning

confidence: 99%

“…Lipinski et al stated that an orally active compound having an ROF score of 1 can be ignored, and even compounds with ROF scores of > 1 should not be excluded from evaluation; rather, these compounds these compounds with ROF scores of > 1 should be prioritized in drug discovery processes. [54][55][56] Because it is well-known that many drugs in current use violate the Lipinski rules more than once, or, in other words, their ROF scores are > 1. Accordingly, when the ROF scores of the compounds in Table 3 are examined, it is seen that only 4 of the 30 compounds (23, 24, 29, and 30) have ROF scores of 2.…”

Section: In Silico Adme Predictions Of Compoundsmentioning

confidence: 99%

“…Insufficient or a complete lack of evaluation of a compound's ADME parameters and drug-likeness properties leads to the failure of drug candidate compound before it even reaches the clinical trial stage. [42,43,54] In this context, various ADME parameters of the synthesized compounds were calculated in order to provide a solid foundation for this research and are listed in Table 3. As can be seen from Table 3, the calculated physicochemical parameters are molecular weight (MW), the number of hydrogen bond acceptors (HBA), and the number of hydrogen bond donors (HBD).…”

Section: In Silico Adme Predictions Of Compoundsmentioning

confidence: 99%

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Novel Thioether‐Bridged 2,6‐Disubstituted and 2,5,6‐Trisubstituted Imidazothiadiazole Analogues: Synthesis, Antiproliferative Activity, ADME, and Molecular Docking Studies

Ozcan

Akkoç

Alıcı

et al. 2022

Chemistry & Biodiversity

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In this study, starting from 2‐amino‐1,3,4‐thiadiazole derivatives (3–5), a new series of 2,6‐disubstituted (compounds 7–15) and 2,5,6‐trisubstituted (compounds 16–33) imidazo[2,1‐b][1,3,4]‐thiadiazole derivatives were synthesized using cyclization and Mannich reaction mechanisms, respectively. All synthesized compounds were characterized by 1H‐NMR, 13C‐NMR, FT‐IR, elemental analysis, and mass spectroscopy techniques. Also, X‐ray diffraction analysis were used for compounds 4, 7, 11, 17, and 19. The cytotoxic effects of the new compounds on the viability of colon cancer cells (DLD‐1), lung cancer cells (A549), and liver cancer cells (HepG2) were investigated using the 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide (MTT) method in vitro. Compound 15 was found to be the most potent anticancer drug candidate in this series with an IC50 value of 3.63 μM against HepG2 for 48 h. Moreover, the absorption, distribution, metabolism, and excretion (ADME) parameters of the synthesized compounds were calculated and thus, their potential to be safe drugs was evaluated. Finally, to support the biological activity experiments, molecular docking studies of these compounds were carried out on three different target cancer protein structures (PDB IDs: 5ETY, 1M17, and 3GCW), and the amino acids that play key roles in the binding of the compounds to these proteins were determined.

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Section: Resultsmentioning

confidence: 99%

Section: In Silico Adme Predictions Of Compoundsmentioning

confidence: 99%

Section: In Silico Adme Predictions Of Compoundsmentioning

confidence: 99%

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Novel Thioether‐Bridged 2,6‐Disubstituted and 2,5,6‐Trisubstituted Imidazothiadiazole Analogues: Synthesis, Antiproliferative Activity, ADME, and Molecular Docking Studies

Ozcan

Akkoç

Alıcı

et al. 2022

Chemistry & Biodiversity

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“…The same docking program with the same parameters and grid box was used during the re-docking study to ensure that the ligand binds exactly to the same binding site with less deviation. The RMSD of superimposed poses of redocked and actual co-crystallized ligands was estimated using the BIOVIA Discovery Studio (Dassault Systèmes 2020; Alici et al 2022). The performed docking protocol is valid and correct if the RMSD between superimposed poses is ≤ 2.0 Å (Abdusalam and Murugaiyah 2020; Azam 2021).…”

Section: Molecular Dockingmentioning

confidence: 99%

Exploration of bioactive molecules from Tinospora cordifolia and Actinidia deliciosa as an immunity modulator via molecular docking and molecular dynamics simulation study

Bagal

Rathod

Mulla

et al. 2023

Natural Product Research

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Tinospora cordifolia and Actinidia deliciosa are the widely used plant in Ayurvedic systems of medicine. Both plants are well known for their immunomodulatory activity. In the current study, in silico exploration was performed using advanced computational techniques such as molecular docking and molecular dynamics simulation approach. Bioactive molecules from the Tinospora cordifolia and Actinidia deliciosa were docked against the Human IL-2. Out of all the docked bioactive molecules, Pygenic acid-B (PubChem CID:146157192) showed the highest negative binding affinity.

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“…The administration of curcumin in patients with COVID-19 on a formulation containing piperine (a compound that promotes the absorption of curcumin) improved some symptoms, compared to the control group, on a randomized clinical trial [ 86 ]. Curcumin is also suggested as a promising prophylactic candidate for the treatment of COVID-19 and is a target of other studies towards the development of nano formulations and supplements [ 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 ].…”

Section: Covid 19: Context Treatment and New Drugs Demandmentioning

confidence: 99%

Plant Spices as a Source of Antimicrobial Synergic Molecules to Treat Bacterial and Viral Co-Infections

Duarte

Takahashi

2022

Molecules

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The COVID-19 pandemic exposed the lack of antiviral agents available for human use, while the complexity of the physiological changes caused by coronavirus (SARS-CoV-2) imposed the prescription of multidrug pharmacotherapy to treat infected patients. In a significant number of cases, it was necessary to add antibiotics to the prescription to decrease the risk of co-infections, preventing the worsening of the patient’s condition. However, the precautionary use of antibiotics corroborated to increase bacterial resistance. Since the development of vaccines for COVID-19, the pandemic scenario has changed, but the development of new antiviral drugs is still a major challenge. Research for new drugs with synergistic activity against virus and resistant bacteria can produce drug leads to be used in the treatment of mild cases of COVID-19 and to fight other viruses and new viral diseases. Following the repurposing approach, plant spices have been searched for antiviral lead compounds, since the toxic effects of plants that are traditionally consumed are already known, speeding up the drug discovery process. The need for effective drugs in the context of viral diseases is discussed in this review, with special focus on plant-based spices with antiviral and antibiotic activity. The activity of plants against resistant bacteria, the diversity of the components present in plant extracts and the synergistic interaction of these metabolites and industrialized antibiotics are discussed, with the aim of contributing to the development of antiviral and antibiotic drugs. A literature search was performed in electronic databases such as Science Direct; SciELO (Scientific Electronic Library Online); LILACS (Latin American and Caribbean Literature on Health Sciences); Elsevier, SpringerLink; and Google Scholar, using the descriptors: antiviral plants, antibacterial plants, coronavirus treatment, morbidities and COVID-19, bacterial resistance, resistant antibiotics, hospital-acquired infections, spices of plant origin, coronaviruses and foods, spices with antiviral effect, drug prescriptions and COVID-19, and plant synergism. Articles published in English in the period from 2020 to 2022 and relevant to the topic were used as the main inclusion criteria.

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Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes

Cited by 17 publications

References 127 publications

Novel Thioether‐Bridged 2,6‐Disubstituted and 2,5,6‐Trisubstituted Imidazothiadiazole Analogues: Synthesis, Antiproliferative Activity, ADME, and Molecular Docking Studies

Novel Thioether‐Bridged 2,6‐Disubstituted and 2,5,6‐Trisubstituted Imidazothiadiazole Analogues: Synthesis, Antiproliferative Activity, ADME, and Molecular Docking Studies

Exploration of bioactive molecules from Tinospora cordifolia and Actinidia deliciosa as an immunity modulator via molecular docking and molecular dynamics simulation study

Plant Spices as a Source of Antimicrobial Synergic Molecules to Treat Bacterial and Viral Co-Infections

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