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The proposed textbook “Computer Aided Drug Design of Phytochemicals” covers major curriculum and syllabus from Pharmaceutical Sciences. This book provides guidance and solutions on computational tools for discovery and design of drugs and therapeutics from plant source and phytochemicals to the research scientist, research scholar, faculty,undergraduate and post graduate students of Pharmacy. The book also covered the curriculum from different subjects of M. Pharm. program in Pharmaceutical Chemistry,Pharmacognosy, and Pharmacology. It also covered curriculum from “Medicinal Chemistry- III” of B. Pharm. VI Semester and “Computer Aided Drug Design” of B. Pharm. VIII Semester.This book is written with an intention to incorporate all the information with regard to various computational and drug design tools. According to the knowledge of authors, it isfirst and single textbook which provides all the relevant information on various computer aided drug design tools and its applicability to phytochemicals and their drug repurposing.The present textbook composed of 15 chapters and each chapter covers various aspects of drug design tools and at the end of each chapter we have also incorporated importantquestions.The first chapter covers process of Drug Discovery and Drug Development, Phases of Drug Discovery and Development, Steps involved in Modern Drug Discovery, Lead DiscoveryMethods along with Advanced Technologies and tools in Drug Discovery and Development.The second chapter covers Introduction to Drug Design, Ligand Based Drug Design and Structure Based Drug Design and information about Introduction to Bioisosterism.The third chapter deals with Introduction about Natural Products as Source for Development of Therapeutic Agents along with Discovery and Development of Therapeutic Agents fromPlant Source. It also highlights about Current Issues in Development of Modern Medicines from Traditional Herbal Medicines, List of Therapeutic Agents Developed from Plant Source.The fourth chapter incorporated with lot of information on Current Approaches of Drug Discovery from Herbal Medicine, information about Systems Pharmacology and DrugDiscovery from Herbal Medicine.The fifth chapter covers various aspects of Quantitative Structure – Activity Relationship.The sixth chapter deals with about Virtual Screening Techniques like Drug Likeness Screening, Pharmacophore Mapping, Pharmacophore based Screening, Virtual Screening for the discovery of bioactive natural products and Applications of Virtual Screening in Natural Products Drug Discovery.The seventh chapter covers various methods of informatics including Bioinformatics and Chemoinformatics.The chapter number eight covers various types of databases used in drug discovery process like, pharmaceutical, chemical, biological and ADMET databases.The chapter number nine deals with various tools and basic concept of Molecular Docking.The chapter number ten mainly deals with concept and applications of Molecular Modeling.The chapter number eleven covers the techniques and application of Network Pharmacology.The chapter number twelve covers informative aspects of High-Throughput Screening.Chapter number 13 illustrates the importance of drug likeness score in discovery and development of therapeutics. It covers various strategies and approaches in determination of drug likeness of selected phytochemicals.Chapter number fourteen deals with computational prediction of selected phytochemicals for its ADME determination.Chapter number fifteen deals with the virtual screening of Anti-Diabetic Therapeutics from Medicinal Plants.