A Combination of Pharmacophore Modeling, Molecular Docking and Virtual Screening Study Reveals 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)- 4H-Chromen-4-One as a Potential Anti-Cancer Agent of COT Kinase

Hussain, Afzal; Verma, Chandan Kumar

doi:10.5530/ijper.52.4.81

Cited by 7 publications

(3 citation statements)

References 32 publications

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“…All the ligands generated successful solubility results in the solubility test. The acceptable range for QPlogPC16 is 4.0 -18.0, the acceptable range for QPlogPoct is 8.0 -35.0, the acceptable range for QPlogPw is 4.0 -45.0, the acceptable range for QPlogPo/w is -2.0 -6.5, the acceptable range for QPlogS is -6.5 -0.5, the acceptable range for CIQPlogS is -6.5 -0.5 (Hussain and Verma, 2018 be concluded that bergapten showed the best results in the solubility test, with its best scores among all the selected ligand molecules (Table 08).…”

Section: Discussionmentioning

confidence: 98%

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

Emran¹,

Rahman²,

Anika³

et al. 2020

Preprint

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Tuberculosis (TB) is a contagious disease, caused by Mycobacterium tuberculosis (MTB) that has infected and killed a lot of people in the past. At present treatments against TB are available at a very low cost. Since these chemical drugs have many adverse effects on health, more attention is now given on the plant-derived phytochemicals as potential agents to fight against TB. In this study, 5 phytochemicals, 4-hydroxybenzaldehyde, benzoic acid, bergapten, psoralen, and p-hydroxybenzoic acid, are selected to test their potentiality, safety, and efficacy against two potential targets, the MTB RNA polymerase and enoyl-acyl carrier protein (ACP) reductase, the InhA protein, using various tools of in silico biology. The molecular docking experiment, drug-likeness property test, ADME/T-test, P450 SOM prediction, pharmacophore mapping, and modeling, solubility testing, DFT calculations, and PASS prediction study had confirmed that all the molecules had the good potentiality to inhibit the two targets. However, two agents, 4-hydroxybenzaldehyde and bergapten were considered as the best agents among the five selected agents and they also showed far better results than the two currently used drugs, that function in these pathways, rifampicin (MTB RNA polymerase) and isoniazid (InhA protein). These two agents can be used effectively to treat tuberculosis.

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Section: Discussionmentioning

confidence: 98%

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

Emran¹,

Rahman²,

Anika³

et al. 2020

Preprint

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“…10. This model can be utilized further for the virtual screening process for finding a similar feature molecule that behaves like a drug 133,134 .…”

Section: Pharmacophore Modeling (Ligand-based)mentioning

confidence: 99%

Computational Drug Repurposing Resources and Approaches for Discovering Novel Antifungal Drugs against Candida albicans N-Myristoyl Transferase

Hussain¹,

Verma²

2021

J Pure Appl Microbiol

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Candida albicans is a yeast that is an opportunistic fungal pathogen and also identified as ubiquitous polymorphic species that is mainly linked with major fungal infections in humans, particularly in the immunocompromised patients including transplant recipients, chemotherapy patients, HIV-infected patients as well as in low-birth-weight infants. Systemic Candida infections have a high mortality rate of around 29 to 76%. For reducing its infection, limited drugs are existing such as caspofungin, fluconazole, terbinafine, and amphotericin B, etc. which contain unlikable side effects and also toxic. This review intends to utilize advanced bioinformatics technologies such as Molecular docking, Scaffold hopping, Virtual screening, Pharmacophore modeling, Molecular dynamics (MD) simulation for the development of potentially new drug candidates with a drug-repurpose approach against Candida albicans within a limited time frame and also cost reductive.

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“…Chromene derivatives have demonstrated antifungal activity in vitro against several kind of pathogenic fungi, such as Cryptococcus neoformans, Torulopsis glabrata, Trichosporon cutaneum, Candida albicans, C. parapsilosis and C. tropicalis [18]. Moreover, there are descriptions in the literature of 4H-chromenes as specific inhibitors of enzymes involved in tumor growth, including topoisomerases I and II [19,20], tubulin [21], caspase [22], COT kinase [23], 17β-dehydrogenase-4 (HSD17B4) [24], telomerase [25], and tyrosinase [26]. However, few reports exist on topoisomerase IB, and no molecular docking studies have yet been carried out, to our knowledge, for 2-amino-3-cyano-4H-chromenes at the active site of this enzyme.…”

Section: Introductionmentioning

confidence: 99%

Three-Component Synthesis of 2-Amino-3-cyano-4H-chromenes, In Silico Analysis of Their Pharmacological Profile, and In Vitro Anticancer and Antifungal Testing

et al. 2021

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Chromenes are compounds that may be useful for inhibiting topoisomerase and cytochrome, enzymes involved in the growth of cancer and fungal cells, respectively. The aim of this study was to synthesize a series of some novel 2-amino-3-cyano-4-aryl-6,7-methylendioxy-4H-chromenes 4a–o and 2-amino-3-cyano-5,7-dimethoxy-4-aryl-4H-chromenes 6a–h by a three-component reaction, and test these derivatives for anticancer and antifungal activity. Compounds 4a and 4b were more active than cisplatin (9) and topotecan (7) in SK-LU-1 cells, and more active than 9 in PC-3 cells. An evaluation was also made of the series of compounds 4 and 6 as potential antifungal agents against six Candida strains, finding their MIC50 to be less than or equal to that of fluconazole (8). Molecular docking studies are herein reported, for the interaction of 4 and 6 with topoisomerase IB and the active site of CYP51 of Candida spp. Compounds 4a–o and 6a–h interacted in a similar way as 7 with key amino acids of the active site of topoisomerase IB and showed better binding energy than 8 at the active site of CYP51. Hence, 4a–o and 6a–h are good candidates for further research, having demonstrated their dual inhibition of enzymes that participate in the growth of cancer and fungal cells.

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A Combination of Pharmacophore Modeling, Molecular Docking and Virtual Screening Study Reveals 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)- 4H-Chromen-4-One as a Potential Anti-Cancer Agent of COT Kinase

Cited by 7 publications

References 32 publications

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

Computational Drug Repurposing Resources and Approaches for Discovering Novel Antifungal Drugs against Candida albicans N-Myristoyl Transferase

Three-Component Synthesis of 2-Amino-3-cyano-4H-chromenes, In Silico Analysis of Their Pharmacological Profile, and In Vitro Anticancer and Antifungal Testing

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