Foreword xxi Preface xxiii Acknowledgments xxv 1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery 1Dhanalekshmi Unnikrishnan Meenakshi, Suresh Manic Kesavan, Arul Prakash Francis and Shah Alam Khan 2 Quantum-Enabled Drug Discovery Process 27Abhishek Rao, Deepika Kumari, Satyendra Singh, Ketan Kumar and Vijay Kumar Prajapati 3 Quantum Computing and Its Promise in Drug Discovery 57Rakhi Mishra, Prem Shankar Mishra, Rupa Mazumder, Avijit Mazumder and Shruti Varshney 4 Exploring Nano-Based Therapeutics by Quantum Computational Modeling 93Ponduri Teja Kumar, Roja Rani Budha, G. Raghavendra Kumar, B. Nagamani and G.S.N. Koteswara Rao 5 Application of Quantum Computational Simulation in Drug Delivery Strategies with Carbon Nanotubes 141Rupali Sharma, Yashomita Mehta, Shekhar Sharma, Jagriti Narang and Shabnam Thakur 6 Quantum Computation Approach for Nanotechnology-Based Targeted Drug Delivery Systems 171Smriti Ojha, Sudhanshu Mishra, Anubhav Anand, Amrita Singh and Palak Gupta 7 Role of Quantum Computing Simulations in Targeted Drug Delivery of Liposomes 195Rupali Sharma, Suman Khurana, Arun Mittal, Parveen Kumar Goyal, Kavita Sangwan and Satish Sardana 8 Quantum Computational Methods and Computer-Aided Drug Design in Transdermal Drug Delivery of Nanoparticles 231Jahasultana Mohammed, Haritha Lanka, Roja Rani Budha, Rajasekhar Reddy Alavala, G.S.N. Koteswara Rao and Surya Kovvasu 9 Computational Approaches for Drug Delivery of Nanoparticles 247Urvashi Sharma, Hemant Khambete, Nitu Singh, Sanjay Jain, Neelam Jain and Kamal Dua 10 Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems 283Swarupanjali Padhi and Rupa Mazumder 11 Molecular Simulation: A Promising Tool for In Silico Design of Drug Delivery Formulations 325Prem Shankar Mishra, Rakhi Mishra and Deepika Sharma 12 Controlling the Drug Release Rate and Targeted Drug Delivery to the Desired Site by Molecular Simulation 353Deepika Bairagee, Sunita Panchawat, Neelam Jain and Sirisha Pingali 13 Molecular Docking: An Essential Step in Computer-Aided Drug Design 389Lata Potey, Suchita Waghmare, Anshu Chaudhary Dudhe, Rupesh Dudhe and Prafulla Sabale 14 Challenges and Emerging Problems in CADD 407Akshita Arora, Simranjeet Kaur and Amandeep Singh References 438 Index 443

The first book of its kind to show the potential of quantum computing in drug delivery. Drug delivery systems (DDS) are defined as methods by which drugs are delivered to desired tissues, organs, cells, and subcellular organs for drug release and absorption through a variety of drug carriers. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nevertheless, there are still significant obstacles to delivering certain medications to particular cells. Drug delivery methods change pharmacokinetic, pharmacodynamic, and drug release patterns to enhance product efficacy and safety, as well as patient convenience and compliance. Computational approaches in drug development enable quick screening of a vast chemical library and identification of possible binders by using modeling, simulation, and visualization tools. Quantum computing (QC) is a fundamentally new computing paradigm based on quantum mechanics rules that enables certain computations to be conducted significantly more rapidly and effectively than regular computing, and hence this has huge promise for the pharmaceutical sector. Significant advances in computational simulation are making it easier to comprehend the process of drug delivery. This book explores an important biophysical component of DDSs, and how computer modeling may help with the logical design of DDSs with enhanced and optimized characteristics. The book concentrates on computational research for various important types of nanocarriers, including dendrimers and dendrons, polymers, peptides, nucleic acids, lipids, carbon-based DDSs, and gold nanoparticles. Audience Researchers and industry scientists working in clinical research and disease management; pharmacists, formulation and pharmaceutical scientists working in R&D; computer science engineers applying deep learning and quantum computing in healthcare.