Identification of novel inhibitors of high affinity iron permease (FTR1) through implementing pharmacokinetics index to fight against black fungus: An in silico approach

Tonmoy, Mahafujul Islam Quadery; Ahmed, Sk. Faisal; Hami, Ithmam; Shakil, Md. Shahriar Kabir; Verma, Abhishek; Hasan, Mahmudul; Reza, Hasan Al; Bahadur, Newaz Mohammed; Rahaman, Md. Mizanur; Hossain, Md. Shahadat

doi:10.1016/j.meegid.2022.105385

Cited by 6 publications

(2 citation statements)

References 73 publications

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“…Details binding interaction distinctive features inscribed in Table 10 . This following adjacent binding affinity in active site formulated a number variable non-covalent bonds that might be attributed to the possible inhibition of target proteins virulence factors [81] . Literature thereby dissected antimicrobial and fungicide potentialities of one key compound 1, 2-Benzenedicarboxylic acid derivatives isolated from plants [ 82 , 83 ].…”

Section: Resultsmentioning

confidence: 99%

Deciphering the antimicrobial, antibiofilm and membrane stabilizing synergism of Mikania scandens (L.) Willd. leaves and stems substantiation through in vitro and in silico studies

Tumpa

Chowdhury

Asma

2023

Biotechnology Reports

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Section: Resultsmentioning

confidence: 99%

Deciphering the antimicrobial, antibiofilm and membrane stabilizing synergism of Mikania scandens (L.) Willd. leaves and stems substantiation through in vitro and in silico studies

Tumpa

Chowdhury

Asma

2023

Biotechnology Reports

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“…The compounds demonstrated strong binding to the extracellular region of FTR1 (226–284 residues), forming multiple hydrogen bonds with specific amino acids. 5,7-dihydroxy-3-(2,2,8,8-tetramethylpyrano(2,3-f)chromen-6-yl)chromen-4-one) and (6′,7,7,10′,10′,13′-hexamethylspiro(1,8-dihydropyrano(2,3-g)indole-3,11′-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-2,9,14′-trione exhibited a binding score of – 9.9 kcal/mol Another study identified β-Terpineol, eugenol, and isoeugenol as potential FTR1 inhibitors in R. oryzae using a similar approach …”

Section: Virulence Factors Involved In Pathogenesismentioning

confidence: 99%

Comprehensive Review on the Virulence Factors and Therapeutic Strategies with the Aid of Artificial Intelligence against Mucormycosis

Tanwar,

Singh,

Singh

et al. 2024

ACS Infect. Dis.

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Mucormycosis, a rare but deadly fungal infection, was an epidemic during the COVID-19 pandemic. The rise in cases (COVID-19-associated mucormycosis, CAM) is attributed to excessive steroid and antibiotic use, poor hospital hygiene, and crowded settings. Major contributing factors include diabetes and weakened immune systems. The main manifesting forms of CAM�cutaneous, pulmonary, and the deadliest, rhinocerebral� and disseminated infections elevated mortality rates to 85%. Recent focus lies on small-molecule inhibitors due to their advantages over standard treatments like surgery and liposomal amphotericin B (which carry several long-term adverse effects), offering potential central nervous system penetration, diverse targets, and simpler dosing owing to their small size, rendering the ability to traverse the blood−brain barrier via passive diffusion facilitated by the phospholipid membrane. Adaptation and versatility in mucormycosis are facilitated by a multitude of virulence factors, enabling the pathogen to dynamically respond to various environmental stressors. A comprehensive understanding of these virulence mechanisms is imperative for devising effective therapeutic interventions against this highly opportunistic pathogen that thrives in immunocompromised individuals through its angio-invasive nature. Hence, this Review delineates the principal virulence factors of mucormycosis, the mechanisms it employs to persist in challenging host environments, and the current progress in developing small-molecule inhibitors against them.

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Computational Modelling and Molecular Docking of Industrial Leather Enzymes

Sharma

Vuppu

2023

Mol Biotechnol

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Identification of novel inhibitors of high affinity iron permease (FTR1) through implementing pharmacokinetics index to fight against black fungus: An in silico approach

Cited by 6 publications

References 73 publications

Deciphering the antimicrobial, antibiofilm and membrane stabilizing synergism of Mikania scandens (L.) Willd. leaves and stems substantiation through in vitro and in silico studies

Deciphering the antimicrobial, antibiofilm and membrane stabilizing synergism of Mikania scandens (L.) Willd. leaves and stems substantiation through in vitro and in silico studies

Comprehensive Review on the Virulence Factors and Therapeutic Strategies with the Aid of Artificial Intelligence against Mucormycosis

Computational Modelling and Molecular Docking of Industrial Leather Enzymes

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