Structure-based multitargeted docking screening, pharmacokinetics, DFT, and dynamics simulation studies reveal mitoglitazone as a potent inhibitor of cellular survival and stress response proteins of lung cancer

Rudin CM, et al. Small-cell lung cancer. Nat Rev Dis Primers. 2021;7(1):3.

Article  PubMed  PubMed Central  Google Scholar 

Vanka KS, et al. Understanding the pathogenesis of occupational coal and silica dust-associated lung disease. Eur Respir Rev. 2022;31(165):210250.

Article  PubMed  PubMed Central  Google Scholar 

Oser MG, et al. Transformation from non-small-cell lung cancer to small-cell lung cancer: molecular drivers and cells of origin. Lancet Oncol. 2015;16(4):e165–72.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Wistuba II, Gazdar AF, Minna JD. Molecular genetics of small cell lung carcinoma. Semin Oncol. 2001. https://doi.org/10.1016/S0093-7754(01)90072-7.

Article  PubMed  Google Scholar 

Molina JR, et al. Non-small cell lung cancer: epidemiology, risk factors, treatment, and survivorship. Mayo Clin Proc. 2008. https://doi.org/10.4065/83.5.584.

Article  PubMed  Google Scholar 

Birring S, Peake M. Symptoms and the early diagnosis of lung cancer. Thorax. 2005;60:268–9.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Kim HC, et al. Five-year overall survival and prognostic factors in patients with lung cancer: results from the Korean association of lung cancer registry (KALC-R) 2015. Cancer Res Treat. 2022;55(1):103–11.

PubMed  PubMed Central  Google Scholar 

Garinet S, et al. Updated prognostic factors in localized NSCLC. Cancers. 2022;14(6):1400.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Ahmad S, et al. Multitargeted molecular dynamic understanding of butoxypheser against SARS-CoV-2: an in silico study. Nat Product Commun. 2022;17(7):1934578221115499.

Google Scholar 

Ahmad S, et al. Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid. Bioinformation. 2022;18(3):170–9.

Article  PubMed  PubMed Central  Google Scholar 

Ahmad S, et al. Mobile technology solution for COVID-19: surveillance and prevention. In: Computational intelligence methods in COVID-19: surveillance, prevention, prediction and diagnosis. Singapore: Springer; 2021. p. 79–108.

Chapter  Google Scholar 

Ahmad S, et al. Therapeutic protein-based vaccines. In: Protein-based therapeutics. Singapore: Springer; 2023. p. 355–84.

Chapter  Google Scholar 

Abaza A, et al. Programmed cell death protein 1 (PD-1) and programmed cell death ligand 1 (PD-L1) immunotherapy: a promising breakthrough in cancer therapeutics. Cureus. 2023. https://doi.org/10.7759/cureus.44582.

Article  PubMed  PubMed Central  Google Scholar 

Ahmad S, et al. Nanoinformatics and nanomodeling: recent developments in computational nanodrug design and delivery systems. In: Emerging nanotechnologies for medical applications. Amsterdam: Elsevier; 2023. p. 297–332.

Chapter  Google Scholar 

Ahmad S, et al. Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study. J Biomol Struct Dyn. 2023;41(9):4013–23.

Article  CAS  PubMed  Google Scholar 

Ahmad S, Raza K. Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study. Mol Divers. 2023. https://doi.org/10.1007/s11030-023-10648-0.

Article  PubMed  Google Scholar 

Ahmad S, et al. In-silico analysis reveals Quinic acid as a multitargeted inhibitor against cervical cancer. J Biomol Struct Dyn. 2022;41:1–17.

Google Scholar 

Robertson AG, et al. Identification and structure of the nerve growth factor binding site on TrkA. Biochem Biophys Res Commun. 2001;282(1):131–41.

Article  CAS  PubMed  Google Scholar 

He X-L, Garcia KC. Structure of nerve growth factor complexed with the shared neurotrophin receptor p75. Science. 2004;304(5672):870–5.

Article  CAS  PubMed  Google Scholar 

Sun C, et al. Solution structure of human survivin and its binding interface with Smac/Diablo. Biochemistry. 2005;44(1):11–7.

Article  CAS  PubMed  Google Scholar 

Wisniewska M, et al. Crystal structures of the ATPase domains of four human Hsp70 isoforms: HSPA1L/Hsp70-hom, HSPA2/Hsp70-2, HSPA6/Hsp70B’, and HSPA5/BiP/GRP78. PLoS ONE. 2010;5(1): e8625.

Article  PubMed  PubMed Central  Google Scholar 

Ahmad S, et al. Illustrious implications of nature-inspired computing methods in therapeutics and computer-aided drug design. In: Nature-inspired intelligent computing techniques in bioinformatics. Singapore: Springer; 2022. p. 293–308.

Google Scholar 

Ahmad S, et al. Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study. J Biomol Struct Dyn. 2023;42:1–18.

Google Scholar 

Alghamdi YS, et al. Unveiling the multitargeted potential of N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine (NSL-CG) against SARS CoV-2: a virtual screening and molecular dynamics simulation study. J Biomol Struct Dyn. 2023;41(14):6633–42.

Article  CAS  PubMed  Google Scholar 

Alturki NA, et al. In-silico screening and molecular dynamics simulation of drug bank experimental compounds against SARS-CoV-2. Molecules. 2022;27(14):4391.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Alzamami A, et al. Hemi-Babim and fenoterol as potential inhibitors of MPro and papain-like protease against SARS-CoV-2: an in-silico study. Medicina. 2022;58(4):515.

Article  PubMed  PubMed Central  Google Scholar 

Balasubramanian B, et al. Exosomes as an emerging nanoplatform for functional therapeutics. In: Handbook on nanobiomaterials for therapeutics and diagnostic applications. Amsterdam: Elsevier; 2021. p. 483–98.

Chapter  Google Scholar 

Famuyiwa SO, et al. Comprehensive computational studies of naturally occurring kuguacins as antidiabetic agents by targeting visfatin. Chem Afr. 2023. https://doi.org/10.1007/s42250-023-00604-8.

Article  Google Scholar 

Karwasra R, et al. Macrophage-targeted punicalagin nanoengineering to alleviate methotrexate-induced neutropenia: a molecular docking, DFT, and MD simulation analysis. Molecules. 2022;27(18):6034.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Ramlal A, et al. From molecules to patients: the clinical applications of biological databases and electronic health records. In: Translational bioinformatics in healthcare and medicine. Amsterdam: Academic Press; 2021. p. 107–25.

Chapter  Google Scholar 

Berman, H., et al., RCSB PDB. 2012. https://academic.oup.com/nar/article/28/1/235/2384399

Yadav MK, et al. Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2. J Biomol Struct Dyn. 2022. https://doi.org/10.1080/07391102.2021.2021993.

Article  PubMed  Google Scholar 

Release S. Protein preparation Wizard, Epik, Schrödinge, LLC, New York, NY, 2022. New York: Schrödinger LLC; 2022.

Google Scholar 

Madhavi Sastry G, et al. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J Comput Aided Mol Des. 2013;27:221–34.

Article  CAS  PubMed  Google Scholar 

Release, S., Maestro S, LLC, New York, NY, 2022. Maestro, schrödinger. Maestro, Schrödinger, 2022. http://schrodinger.com/

Shelley JC, et al. Epik: a software program for pK a prediction and protonation state generation for drug-like molecules. J Comput Aided Mol Des. 2007;21:681–91.

Article  CAS  PubMed  Google Scholar 

Li H, Robertson AD, Jensen JH. Very fast empirical prediction and rationalization of protein pKa values. Proteins. 2005;61(4):704–21.

Article  CAS  PubMed  Google Scholar 

Jorgensen WL, Tirado-Rives J. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J Am Chem Soc. 1988;110(6):1657–66.

Article  CAS  PubMed  Google Scholar 

Singh AP, et al. Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes sialidase. J Biomol Struct Dyn. 2023. https://doi.org/10.1080/07391102.2023.2242950.

Article  PubMed  Google Scholar 

Tarique M, et al. Novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV2) and other coronaviruses: a genome-wide comparative annotation and analysis. Mol Cell Biochem. 2021;476:2203–17.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Tripathi MK, et al. Fundamentals of molecular modeling in drug design. In: Computer aided drug design (CADD): from ligand-based methods to structure-based approaches. Amsterdam: Elsevier; 2022. p. 125–55.

Chapter  Google Scholar 

Wishart DS, et al. DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018;46(1):D1074–82.

Article  CAS  PubMed  Google Scholar 

Release, S., LigPrep, Schrödinger, LLC, New York, NY, 2022. New York, NY, 2022. http://schrodinger.com/

Rasul HO, et al. Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacokinetic prediction. Mol Divers. 2023;27(5):2273–96.

Article  CAS 

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