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Part-II- in silico drug design: application and success

  • Shaheen Begum ORCID logo EMAIL logo , Mohammad Zubair Shareef and Koganti Bharathi
Published/Copyright: October 18, 2021
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 8 Issue 8

Abstract

In silico tools have indeed reframed the steps involved in traditional drug discovery and development process and the term in silico has become a familiar term in pharmaceutical sector like the terms in vitro and in vivo. The successful design of HIV protease inhibitors, Saquinavir, Indinavir and other important medicinal agents, initiated interest of researchers in structure based drug design approaches (SBDD). The interactions between biomolecules and a ligand, binding energy, free energy and stability of biomolecule-ligand complex can be envisioned and predicted by applying molecular docking studies. Protein-ligand, protein-protein, DNA-ligand interactions etc. aid in elucidating molecular level mechanisms of drug molecules. In the Ligand based drug design (LBDD) approaches, QSAR studies have tremendously contributed to the development of antimicrobial, anticancer, antimalarial agents. In the recent years, multiQSAR (mt-QSAR) approaches have been successfully employed for designing drugs against multifactorial diseases. Output of a research in several instances is rewarding when both SBDD and LBDD approaches are combined. Application of in silico studies for prediction of pharmacokinetics was once a real challenge but one can see unlimited number publications comprising tools, data bases which can accurately predict almost all the pharmacokinetic parameters. Absorption, distribution, metabolism, transporters, blood brain barrier permeability, hERG toxicity, P-gp affinity and several toxicological end points can be accurately predicted for a candidate molecule before its synthesis. In silico approaches are greatly encouraged a result of growing limitations and new legislations related to the animal use for research. The combined use of in vitro data and in silico tools will definitely decrease the use of animal testing in the future.In this chapter, in silico approaches and their applications are reviewed and discussed giving suitable examples.

Keywords: ADME prediction; LBDD; molecular docking; molecular modeling; QSAR studies; SBDD
Corresponding author: Shaheen Begum, Institute of Pharmaceutical Technology, Sri Padmavati Mahila Visvavidyalayam, 517501 Tirupati, Andhra Pradesh, India, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-11-02
Accepted: 2022-04-19
Published Online: 2021-10-18

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

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  2. Reviews
  3. Influence of lime (CaO) on low temperature leaching of some types of bauxite from Guinea
  4. Ethnobotanical survey, phytoconstituents and antibacterial investigation of Rapanea melanophloeos (L.) Mez. bark, fruit and leaf extracts
  5. Catalytic properties of supramolecular polymetallated porphyrins
  6. Lignin-based polymers
  7. Bio-based polyhydroxyalkanoates blends and composites
  8. Biodegradable poly(butylene adipate-co-terephthalate) (PBAT)
  9. Repurposing tires – alternate energy source?
  10. Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids
  11. Polymeric membranes for biomedical applications
  12. Design of locally sourced activated charcoal filter from maize cob for wastewater decontamination: an approach to fight waste with waste
  13. Synthesis of biologically active heterocyclic compounds from allenic and acetylenic nitriles and related compounds
  14. Magnetic measurement methods to probe nanoparticle–matrix interactions
  15. Health and exposure risk assessment of heavy metals in rainwater samples from selected locations in Rivers State, Nigeria
  16. Evaluation of raw, treated and effluent water quality from selected water treatment plants: a case study of Lagos Water Corporation
  17. A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products
  18. Hemicyanine dyes
  19. Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study
  20. Compounds isolated from hexane fraction of Alternanthera brasiliensis show synergistic activity against methicillin resistant Staphylococcus aureus
  21. Internal structures and mechanical properties of magnetic gels and suspensions
  22. SPIONs and magnetic hybrid materials: Synthesis, toxicology and biomedical applications
  23. Magnetic field controlled behavior of magnetic gels studied using particle-based simulations
  24. The microstructure of magnetorheological materials characterized by means of computed X-ray microtomography
  25. Core-modified porphyrins: novel building blocks in chemistry
  26. Anticancer potential of indole derivatives: an update
  27. Novel drug design and bioinformatics: an introduction
  28. Multi-objective optimization of CCUS supply chains for European countries with higher carbon dioxide emissions
  29. Exergy analysis of an atmospheric residue desulphurization hydrotreating process for a crude oil refinery
  30. Development in nanomembrane-based filtration of emerging contaminants
  31. Supply chain optimization framework for CO2 capture, utilization, and storage in Germany
  32. Naturally occurring heterocyclic anticancer compounds
  33. Part-II- in silico drug design: application and success
  34. Advances in biopolymer composites and biomaterials for the removal of emerging contaminants
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https://doi.org/10.1515/psr-2018-0160
Keywords for this article
ADME prediction; LBDD; molecular docking; molecular modeling; QSAR studies; SBDD

Articles in the same Issue

  1. Frontmatter
  2. Reviews
  3. Influence of lime (CaO) on low temperature leaching of some types of bauxite from Guinea
  4. Ethnobotanical survey, phytoconstituents and antibacterial investigation of Rapanea melanophloeos (L.) Mez. bark, fruit and leaf extracts
  5. Catalytic properties of supramolecular polymetallated porphyrins
  6. Lignin-based polymers
  7. Bio-based polyhydroxyalkanoates blends and composites
  8. Biodegradable poly(butylene adipate-co-terephthalate) (PBAT)
  9. Repurposing tires – alternate energy source?
  10. Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids
  11. Polymeric membranes for biomedical applications
  12. Design of locally sourced activated charcoal filter from maize cob for wastewater decontamination: an approach to fight waste with waste
  13. Synthesis of biologically active heterocyclic compounds from allenic and acetylenic nitriles and related compounds
  14. Magnetic measurement methods to probe nanoparticle–matrix interactions
  15. Health and exposure risk assessment of heavy metals in rainwater samples from selected locations in Rivers State, Nigeria
  16. Evaluation of raw, treated and effluent water quality from selected water treatment plants: a case study of Lagos Water Corporation
  17. A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products
  18. Hemicyanine dyes
  19. Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study
  20. Compounds isolated from hexane fraction of Alternanthera brasiliensis show synergistic activity against methicillin resistant Staphylococcus aureus
  21. Internal structures and mechanical properties of magnetic gels and suspensions
  22. SPIONs and magnetic hybrid materials: Synthesis, toxicology and biomedical applications
  23. Magnetic field controlled behavior of magnetic gels studied using particle-based simulations
  24. The microstructure of magnetorheological materials characterized by means of computed X-ray microtomography
  25. Core-modified porphyrins: novel building blocks in chemistry
  26. Anticancer potential of indole derivatives: an update
  27. Novel drug design and bioinformatics: an introduction
  28. Multi-objective optimization of CCUS supply chains for European countries with higher carbon dioxide emissions
  29. Exergy analysis of an atmospheric residue desulphurization hydrotreating process for a crude oil refinery
  30. Development in nanomembrane-based filtration of emerging contaminants
  31. Supply chain optimization framework for CO2 capture, utilization, and storage in Germany
  32. Naturally occurring heterocyclic anticancer compounds
  33. Part-II- in silico drug design: application and success
  34. Advances in biopolymer composites and biomaterials for the removal of emerging contaminants
  35. Nanobiocatalysts and photocatalyst in dye degradation
  36. 3D tumor model – a platform for anticancer drug development
  37. Hydrogen production via water splitting over graphitic carbon nitride (g-C3N4 )-based photocatalysis
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