Molecular Docking in Formulation and Development

Abstract

In pharmaceutical research drug discovery and development process is time-consuming and expensive. In many cases, it produces incompetent results due to the failure of in vitro and in vivo conventional approaches. Before any new drug is placed in the market it must undergo rigorous testing to get FDA approval. Due to the several limitations imposed by the drug discovery process, in recent times in silico approaches are widely applied in this field. In this review we have compiled docking studies which has found it's applications to predict drug excipient interactions which in turn assist to increase protein stability; to determine enzyme peptide interactions which maybe further used in drug development studies; to determine the most stable drug inclusion complex; to analyze structure at molecular level that ascertain an increase in solubility, dissolution and in turn the bioavailability of the drug; to design a dosage form that amplify the drug discovery and development process. The purpose of this review is to highlight the current molecular docking strategies used in drug discovery and to explore various advances in the field.

Partridge and embryonated partridge egg as new preclinical models for candidiasis

“…We also exploit a docking assay to reveal more details about the apoptotic activity of C. albicans. Docking assay has recently been considered as a valuable technique to elucidate the interaction between receptor and ligand [36][37][38] . It is well known that the Bcl-2 family members are critical targets for apoptotic and anti-apoptotic agents 39,40 .…”

DFT Study of Efinaconazole, an Antifungal Drug and Its Molecular Docking against a Holoenzyme (pdb id: 3IDB)

“…These information were used to generate the grid boxes during molecular docking. Molecular docking is a method that foretells preferred placement of a compound bound to another one (like protein) during the formation of a stable complex and finds its frequent application in in silico pharmaceutical drug design [19]. Current approaches of docking involve pose prediction, employing docking algorithms and energy-based scoring that identify the best binding mode of a drug to the active site of a desired protein, i.e.…”

Anti-inflammatory Properties of Fangji Huangqi Tang: Discovery Based on Network Pharmacology, Molecular Docking and Arrowsmith Tools

“…In many previous studies, network pharmacology has successfully unveiled potential targets and pathways of TCM [18][19][20] . Meanwhile, molecular docking simulation is frequently employed to further validate the potential bioactive components and core targets [21][22][23] .…”