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 xxiPreface xxiiiAcknowledgments xxv1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery 1Dhanalekshmi Unnikrishnan Meenakshi, Suresh Manic Kesavan, Arul Prakash Francis and Shah Alam Khan2 Quantum-Enabled Drug Discovery Process 27Abhishek Rao, Deepika Kumari, Satyendra Singh, Ketan Kumar and Vijay Kumar Prajapati3 Quantum Computing and Its Promise in Drug Discovery 57Rakhi Mishra, Prem Shankar Mishra, Rupa Mazumder, Avijit Mazumder and Shruti Varshney4 Exploring Nano-Based Therapeutics by Quantum Computational Modeling 93Ponduri Teja Kumar, Roja Rani Budha, G. Raghavendra Kumar, B. Nagamani and G.S.N. Koteswara Rao5 Application of Quantum Computational Simulation in Drug Delivery Strategies with Carbon Nanotubes 141Rupali Sharma, Yashomita Mehta, Shekhar Sharma, Jagriti Narang and Shabnam Thakur6 Quantum Computation Approach for Nanotechnology-Based Targeted Drug Delivery Systems 171Smriti Ojha, Sudhanshu Mishra, Anubhav Anand, Amrita Singh and Palak Gupta7 Role of Quantum Computing Simulations in Targeted Drug Delivery of Liposomes 195Rupali Sharma, Suman Khurana, Arun Mittal, Parveen Kumar Goyal, Kavita Sangwan and Satish Sardana8 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 Kovvasu9 Computational Approaches for Drug Delivery of Nanoparticles 247Urvashi Sharma, Hemant Khambete, Nitu Singh, Sanjay Jain, Neelam Jain and Kamal Dua10 Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems 283Swarupanjali Padhi and Rupa Mazumder11 Molecular Simulation: A Promising Tool for In Silico Design of Drug Delivery Formulations 325Prem Shankar Mishra, Rakhi Mishra and Deepika Sharma12 Controlling the Drug Release Rate and Targeted Drug Delivery to the Desired Site by Molecular Simulation 353Deepika Bairagee, Sunita Panchawat, Neelam Jain and Sirisha Pingali13 Molecular Docking: An Essential Step in Computer-Aided Drug Design 389Lata Potey, Suchita Waghmare, Anshu Chaudhary Dudhe, Rupesh Dudhe and Prafulla Sabale14 Challenges and Emerging Problems in CADD 407Akshita Arora, Simranjeet Kaur and Amandeep SinghReferences 438Index 443

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 xxiPreface xxiiiAcknowledgments xxv1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery 1Dhanalekshmi Unnikrishnan Meenakshi, Suresh Manic Kesavan, Arul Prakash Francis and Shah Alam Khan2 Quantum-Enabled Drug Discovery Process 27Abhishek Rao, Deepika Kumari, Satyendra Singh, Ketan Kumar and Vijay Kumar Prajapati3 Quantum Computing and Its Promise in Drug Discovery 57Rakhi Mishra, Prem Shankar Mishra, Rupa Mazumder, Avijit Mazumder and Shruti Varshney4 Exploring Nano-Based Therapeutics by Quantum Computational Modeling 93Ponduri Teja Kumar, Roja Rani Budha, G. Raghavendra Kumar, B. Nagamani and G.S.N. Koteswara Rao5 Application of Quantum Computational Simulation in Drug Delivery Strategies with Carbon Nanotubes 141Rupali Sharma, Yashomita Mehta, Shekhar Sharma, Jagriti Narang and Shabnam Thakur6 Quantum Computation Approach for Nanotechnology-Based Targeted Drug Delivery Systems 171Smriti Ojha, Sudhanshu Mishra, Anubhav Anand, Amrita Singh and Palak Gupta7 Role of Quantum Computing Simulations in Targeted Drug Delivery of Liposomes 195Rupali Sharma, Suman Khurana, Arun Mittal, Parveen Kumar Goyal, Kavita Sangwan and Satish Sardana8 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 Kovvasu9 Computational Approaches for Drug Delivery of Nanoparticles 247Urvashi Sharma, Hemant Khambete, Nitu Singh, Sanjay Jain, Neelam Jain and Kamal Dua10 Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems 283Swarupanjali Padhi and Rupa Mazumder11 Molecular Simulation: A Promising Tool for In Silico Design of Drug Delivery Formulations 325Prem Shankar Mishra, Rakhi Mishra and Deepika Sharma12 Controlling the Drug Release Rate and Targeted Drug Delivery to the Desired Site by Molecular Simulation 353Deepika Bairagee, Sunita Panchawat, Neelam Jain and Sirisha Pingali13 Molecular Docking: An Essential Step in Computer-Aided Drug Design 389Lata Potey, Suchita Waghmare, Anshu Chaudhary Dudhe, Rupesh Dudhe and Prafulla Sabale14 Challenges and Emerging Problems in CADD 407Akshita Arora, Simranjeet Kaur and Amandeep SinghReferences 438Index 443

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 xxiPreface xxiiiAcknowledgments xxv1 Quantum Computational Concepts and Approaches in Drug Discovery, Development and Delivery 1Dhanalekshmi Unnikrishnan Meenakshi, Suresh Manic Kesavan, Arul Prakash Francis and Shah Alam Khan2 Quantum-Enabled Drug Discovery Process 27Abhishek Rao, Deepika Kumari, Satyendra Singh, Ketan Kumar and Vijay Kumar Prajapati3 Quantum Computing and Its Promise in Drug Discovery 57Rakhi Mishra, Prem Shankar Mishra, Rupa Mazumder, Avijit Mazumder and Shruti Varshney4 Exploring Nano-Based Therapeutics by Quantum Computational Modeling 93Ponduri Teja Kumar, Roja Rani Budha, G. Raghavendra Kumar, B. Nagamani and G.S.N. Koteswara Rao5 Application of Quantum Computational Simulation in Drug Delivery Strategies with Carbon Nanotubes 141Rupali Sharma, Yashomita Mehta, Shekhar Sharma, Jagriti Narang and Shabnam Thakur6 Quantum Computation Approach for Nanotechnology-Based Targeted Drug Delivery Systems 171Smriti Ojha, Sudhanshu Mishra, Anubhav Anand, Amrita Singh and Palak Gupta7 Role of Quantum Computing Simulations in Targeted Drug Delivery of Liposomes 195Rupali Sharma, Suman Khurana, Arun Mittal, Parveen Kumar Goyal, Kavita Sangwan and Satish Sardana8 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 Kovvasu9 Computational Approaches for Drug Delivery of Nanoparticles 247Urvashi Sharma, Hemant Khambete, Nitu Singh, Sanjay Jain, Neelam Jain and Kamal Dua10 Utilization of Computational Methods for Rational Development of Nanoemulsions, Polymeric Micelles, and Dendrimers Drug Delivery Systems 283Swarupanjali Padhi and Rupa Mazumder11 Molecular Simulation: A Promising Tool for In Silico Design of Drug Delivery Formulations 325Prem Shankar Mishra, Rakhi Mishra and Deepika Sharma12 Controlling the Drug Release Rate and Targeted Drug Delivery to the Desired Site by Molecular Simulation 353Deepika Bairagee, Sunita Panchawat, Neelam Jain and Sirisha Pingali13 Molecular Docking: An Essential Step in Computer-Aided Drug Design 389Lata Potey, Suchita Waghmare, Anshu Chaudhary Dudhe, Rupesh Dudhe and Prafulla Sabale14 Challenges and Emerging Problems in CADD 407Akshita Arora, Simranjeet Kaur and Amandeep SinghReferences 438Index 443