MOLECULAR DOCKING: AN EXPLANATORY APPROACH IN STRUCTURE BASED DRUG DESIGNING AND DISCOVERY

  • ADITI SHARMA
  • SALONI KUNWAR
  • VAISHALI
  • VAISHALI AGARWAL
  • CHHAYA SINGH
  • MANISH DEV SHARMA
  • NEHA CHAUHAN Department of Medical Microbiology, College of paramedical sciences, SGRRU, Dehradun

Abstract

Molecular docking is a modeling tool of bioinformatics which includes two or more molecules which interact to provide a stable product in the form of a complex. Molecular docking is helpful in predicting the 3-d structure of a complex which depends on the binding characteristics of ligand and target. Also, it is a structure-based virtual screening (SBVS) utilized to keep the 3-d structures of small molecules which are generated by computer into a target structure in various types of conformations, positions and orientations. This molecular docking has come out to be a novel concept with various types of advantages. It behaves as a highly exploring domain due to its significant structure-based drug design (SBDD), Assessment of Biochemical pathways, Lead Optimization and in De Novo drug design. In spite of all potential approaches there are certain challenges which are-scoring function (differentiate true binding mode), ligand chemistry (tautomerism and ionization) and receptor flexibility (single conformation of rigid receptor). The area of computer aided drug design and discovery (CADDD) has achieved large favorable outcomes in the past few years. CADD has been adopted by various big pharmaceutical companies for leading discoveries of drugs. Many researchers have worked in order to examine different docking algorithms and to predict molecules' active site.  Hence, this Review article depicts the whole sole of Molecular Docking.


Keywords


Molecular docking, Drug discovery, Conformations, Ligand, Optimization, Protein flexibility


 

Keywords: Drug Designing, novel drug discovery

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SHARMA, A., S. KUNWAR, VAISHALI, V. AGARWAL, C. SINGH, M. D. SHARMA, and N. CHAUHAN. “MOLECULAR DOCKING: AN EXPLANATORY APPROACH IN STRUCTURE BASED DRUG DESIGNING AND DISCOVERY”. International Journal of Pharmacy and Pharmaceutical Sciences, Vol. 13, no. 6, Apr. 2021, doi:10.22159/ijpps.2021v13i6.40830.
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Review Article(s)