Drug Delivery Systems using Quantum Computing

Rishabha Malviya, PhD, is an associate professor in the Department of Pharmacy, School of Medical and Allied Sciences, Galgotias University. He has authored more than 150 research/review papers for national/international journals of repute. He has been granted more than 10 patents from different countries while a further 40 patents were either published or are under evaluation. His areas of interest include formulation optimization, nanoformulation, targeted drug delivery, localized drug delivery, and characterization of natural polymers as pharmaceutical excipients. Sonali Sundram, PhD, MPharm, completed her doctorate in pharmacy and is currently working at Galgotias University, Greater Noida. Her areas of interest are neurodegeneration, clinical research, and artificial intelligence. She has edited 6 books, been granted 8 patents, and has organized more than 15 national and international seminars/conferences/workshops. Dhanalekshmi Unnikrishnan Meenakshi, PhD, holds a doctorate in Pharmacology from the Council of Scientific and Industrial Research (CSIR)- CLRI, India. She is a faculty member in the College of Pharmacy, National University of Science and Technology, Muscat, Sultanate of Oman. She has published extensively in nanomedicine, drug delivery, and formulation technology in peer-reviewed reputed journals and books and works on an array of projects relating to cancer and gene therapy, nanotechnology, and pharmacology.

Foreword xxi

Preface xxiii

Acknowledgments xxv

1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery 1
Dhanalekshmi Unnikrishnan Meenakshi, Suresh Manic Kesavan, Arul Prakash Francis and Shah Alam Khan

2 Quantum-Enabled Drug Discovery Process 27
Abhishek Rao, Deepika Kumari, Satyendra Singh, Ketan Kumar and Vijay Kumar Prajapati

3 Quantum Computing and Its Promise in Drug Discovery 57
Rakhi Mishra, Prem Shankar Mishra, Rupa Mazumder, Avijit Mazumder and Shruti Varshney

4 Exploring Nano-Based Therapeutics by Quantum Computational Modeling 93
Ponduri 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 141
Rupali Sharma, Yashomita Mehta, Shekhar Sharma, Jagriti Narang and Shabnam Thakur

6 Quantum Computation Approach for Nanotechnology-Based Targeted Drug Delivery Systems 171
Smriti Ojha, Sudhanshu Mishra, Anubhav Anand, Amrita Singh and Palak Gupta

7 Role of Quantum Computing Simulations in Targeted Drug Delivery of Liposomes 195
Rupali 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 231
Jahasultana 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 247
Urvashi 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 283
Swarupanjali Padhi and Rupa Mazumder

11 Molecular Simulation: A Promising Tool for In Silico Design of Drug Delivery Formulations 325
Prem Shankar Mishra, Rakhi Mishra and Deepika Sharma

12 Controlling the Drug Release Rate and Targeted Drug Delivery to the Desired Site by Molecular Simulation 353
Deepika Bairagee, Sunita Panchawat, Neelam Jain and Sirisha Pingali

13 Molecular Docking: An Essential Step in Computer-Aided Drug Design 389
Lata Potey, Suchita Waghmare, Anshu Chaudhary Dudhe, Rupesh Dudhe and Prafulla Sabale

14 Challenges and Emerging Problems in CADD 407
Akshita Arora, Simranjeet Kaur and Amandeep Singh

References 438

Index 443