A review on computational studies and bioinformatics analysis of potential drugs against monkeypox virus

Hossain, Ferdaus Mohd Altaf; Bappy, Md. Nazmul Islam; Robin, Tanjin Barketullah; Ahmad, Iqrar; Patel, Harun; Jahan, Nusrat; Rabbi, Md Gulam Rabbany; Roy, Anindita; Chowdhury, Waliul; Ahmed, Nadim; Prome, Anindita Ash; Rani, Nurul Amin; Khan, Parvez; Zinnah, Kazi Md. Ali

doi:10.1080/07391102.2023.2231542

Cited by 8 publications

(1 citation statement)

References 66 publications

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“…The strategy mentioned in our prior article for Molecular docking and MD simulation methodologies is employed here. [32][33][34][35][36] Molecular docking…”

Section: Molecular Docking and Dynamic (Md) Simulation Studiesmentioning

confidence: 99%

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Soni,

Patel,

Ahmad

et al. 2024

J Biochem & Molecular Tox

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Isonicotinohydrazide is the first‐line medication in the prevention and treatment of tuberculosis. Antitubercular, antibacterial, antifungal, antiviral, anti‐inflammatory, antimalarial activity, anticancer, antineoplastic activity, and anti‐HIV activity are all demonstrated by drugs with a pyrimidine ring. The current study focuses on the synthesis of N‐(4‐(substituted‐phenyl)‐6‐(substituted‐aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoylhydrazinyl) acetamide from isonicotinohydrazide. Newly synthesized compounds were characterized by spectral studies (IR, 1H‐NMR, 13C‐NMR, and mass spectroscopy). They were screened for their antituberculosis, antimalarial, and antiprotozoal activities and compared with standard drugs. Molecular docking of isonicotinohydrazide‐bearing pyrimidine motifs was also done for some of the active compounds.

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“…The strategy mentioned in our prior article for Molecular docking and MD simulation methodologies is employed here. [32][33][34][35][36] Molecular docking…”

Section: Molecular Docking and Dynamic (Md) Simulation Studiesmentioning

confidence: 99%

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Soni,

Patel,

Ahmad

et al. 2024

J Biochem & Molecular Tox

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Repurposing Non‐Nucleosidic Reverse Transcriptase Inhibitors (NNRTIs) to Overcome EGFR T790M‐Mediated Acquired Resistance in Non‐Small Cell Lung Cancer

Ahmad,

Patel

2024

J of Cellular Biochemistry

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This study investigates the repurposing potential of non‐nucleosidic reverse transcriptase inhibitors (NNRTIs), specifically Rilpivirine and Etravirine, as L858R/T790M tyrosine kinase inhibitors for addressing acquired resistance in non‐small cell lung cancer (NSCLC). Using in silico molecular docking, Rilpivirine demonstrated a docking score of −7.534 kcal/mol, comparable to established epidermal growth factor receptor tyrosine kinase inhibitors (EGFR TKIs) like Osimertinib and WZ4002. Molecular dynamics (MD) simulations over 200 ns revealed the stability of the Rilpivirine–EGFR complex, with RMSD values ranging from 2.5 to 3.5 Å. The in vitro antiproliferative assays showed that Rilpivirine had an IC50 value of 2.3 µM against H1975 cells, while WZ4002 had an IC50 of 0.291 µM, indicating moderate efficacy. Enzymatic assays revealed that Rilpivirine inhibited the double mutant epidermal growth factor receptor tyrosine kinase (EGFR TK) with an IC50 value of 54.22 nM and spared the wild‐type EGFR TK with an IC50 of 22.52 nM. These findings suggest Rilpivirine's potential as a therapeutic agent for NSCLC with EGFR L858R/T790M mutations

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Identification of potential antigenic proteins and epitopes for the development of a monkeypox virus vaccine: an in silico approach

Aktaş,

Sezerman,

Özer

et al. 2024

Mol Divers

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A review on computational studies and bioinformatics analysis of potential drugs against monkeypox virus

Cited by 8 publications

References 66 publications

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Synthesis, biological evaluation, and In silico molecular docking of N‐(4‐(4‐substitutedphenyl)‐6‐(substituted aryl) pyrimidin‐2‐yl)‐2‐(2‐isonicotinoyl hydrazinyl) acetamide

Repurposing Non‐Nucleosidic Reverse Transcriptase Inhibitors (NNRTIs) to Overcome EGFR T790M‐Mediated Acquired Resistance in Non‐Small Cell Lung Cancer

Identification of potential antigenic proteins and epitopes for the development of a monkeypox virus vaccine: an in silico approach

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