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Pooja A. Chawla, Dilpreet Singh, Kamal Dua, Muralikrishnan Dhanasekaran
and Viney Chawla (Eds.)
Computational Drug Delivery
Also of Interest
Computational Drug Discovery.
Molecular Simulation for Medicinal Chemistry
Pooja A. Chawla, Dilpreet Singh, Kamal Dua, Muralikrishnan
Dhanasekaran, Viney Chawla (Eds.),
ISBN ----, e-ISBN ----
Pharmaceutical Chemistry.
Drug Design and Action
Joaquín M. Campos Rosa,
ISBN ----, e-ISBN ----
Pharmaceutical Chemistry.
Drugs and Their Biological Targets
Joaquín M. Campos Rosa,
ISBN ----, e-ISBN ----
Active Pharmaceutical Ingredient Manufacturing.
Nondestructive Creation
Girish K. Malhotra,
ISBN ----, e-ISBN ----
Computational
Drug Delivery
Molecular Simulation for Pharmaceutical Formulation
Volume 2
Edited by
Pooja A. Chawla, Dilpreet Singh, Kamal Dua,
Muralikrishnan Dhanasekaran and Viney Chawla
Editors
Prof. (Dr.) Pooja A Chawla
University Institute of Pharmaceutical Sciences
andResearch
Baba Farid University of Health Sciences
Sadiq Road
Faridkot 151203, Punjab
India
pvchawla@gmail.com
Dr. Dilpreet Singh
University Institute of Pharma Sciences,
Chandigarh University,
Gharuan, Mohali, 140413,
India
dilpreet.daman@gmail.com
Dr. Kamal Dua
Australian Research Centre in
Complementary and Integrative Medicine
Faculty of Health
University of Technology Sydney
235-253 Jones St
Ultimo 2007
Australia
Kamal.Dua@uts.edu.au
Prof. Dr. Muralikrishnan Dhanasekaran
Department of Drug Discovery and Development
Harrison College of Pharmacy
Auburn University
3306B Walker Building
Auburn, AL 36849
United States of America
dhanamu@auburn.edu
Prof. Dr. Viney Chawla
University Institute of Pharmaceutical Sciences and
Research
Baba Farid University of Health Sciences
Sadiq Road
Faridkot 151203, Punjab
India
drvineychawla@gmail.com
ISBN 978-3-11-120864-0
e-ISBN (PDF) 978-3-11-120867-1
e-ISBN (EPUB) 978-3-11-120971-5
Library of Congress Control Number: 2024935802
Bibliographic information published by the Deutsche Nationalbibliothek
The Deutsche Nationalbibliothek lists this publication in the Deutsche Nationalbibliografie;
detailed bibliographic data are available on the internet at http://dnb.dnb.de.
© 2024 Walter de Gruyter GmbH, Berlin/Boston
Cover image: AliseFox/iStock/Getty Images Plus
Typesetting: Integra Software Services Pvt. Ltd.
Printing and binding: CPI books GmbH, Leck
www.degruyter.com
https://t.me/med1917
Contents
Dilpreet Singh, Pooja A. Chawla, Viney Chawla, and Kamal Dua
1 Introduction to computer simulations in drug delivery: current
strategies and future prospects 1
Ram Babu Sharma, Sakshi Tomar, Swati Kaushal, and Amardeep Kaur
2 The role of multiscale approaches for the rational design of
nanoparticulate drug delivery system: recent advances 19
Mohit Motiwale, Himanshu Verma, Om Silakari, and Bharti Sapra
3 The utilization of descriptors in convoluted Lipinski’s rule of five 39
Sunil Kumar Kadiri, Dhritija Sathavalli, and Prashant Tiwari
4 Computer-aided pharmacokinetic functions for extravascular route for
oral drug delivery system 71
Sarwal Amita, Bharti Sunil, and T.V.S. Padmajyoti
5 Computational approaches to the prediction of the blood–brain
distribution and design of targeted drugs 87
Malti Arya, Sarita K. Yadav, Madhuri Verma, Pranay Wal, Pooja A. Chawla,
and Viney Chawla
6 Computational methods in the pragmatic development of
nanoemulsions, polymeric micelles, and dendrimers for drug
delivery 113
Gowtham Menon, Rutuja Vilas Nikam, Sachin S. Gaikwad,
and Hemant U. Chikhale
7 Virtual screening of mucoadhesive polymers for the development of
efficient drug delivery system: current approaches 127
Neha Jain, Triveni, Aarushi Kaith, Aditi Sinha, Tanya Mathur, Shreya Kaul,
Manisha Pandey, and Upendra Nagaich
8 QbD and artificial intelligence in nanoparticulate drug delivery systems:
recent advances 163
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Apporva Chawla, Prince Ahad Mir, Md Sadique Hussain, Sameena Ramzan,
Tooba Dedmari, Roohi Mohi‑ud‑din, Pooja A. Chawla, and Reyaz Hassan Mir
9 Nanotoxicity prediction in nanotechnology-driven drugs using QSPR
modeling 183
Shivang Dhoundiyal, Md Aftab Alam, Sakshi Sagar, Shikha Yadav, Sumbul Shadab,
and Niyaz Ahmad
10 Molecular simulations strategies for designing 2D nanomaterials for
drug delivery applications 221
Aditya Sharma, Sakshi Sagar, Md Aftab Alam, Manjeet Kaur, Tarique Anwer, and
Pramod Kumar Sharma
11 Applications and molecular simulation strategies for excipient–excipient
compatibility 247
Abhishek Singh, Seema Yadav, Narahari Narayan Palei,
and Biswa Mohan Sahoo
12 Application of simulation system for selection of nanocarrier for
biopharmaceutically challenging pharmaceuticals 269
Sankha Bhattacharya
13 Applications and challenges in molecular dynamic simulations in
polymeric nanoparticle drug delivery systems 307
Rania M. Hathout
14 Role of principal component analysis in drug formulation and
delivery 331
Vimal Arora, Payal Mittal, and Sanjay Kumar Elisetti
15 Computational approaches for predicting drug solubility and
permeability in pharmaceutical formulation 347
Neha Jain, Manisha Pandey, Unnati Garg, Triveni, Sakshi Malhotra, Jatin Rathee,
Deepika, Shreya Kaul, and Upendra Nagaich
16 Molecular simulations and process modeling of tableting technology:
recent advances and future insights 369
VI Contents
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Abhishek Singh, Seema Yadav, Narahari Narayan Palei,
and Biswa Mohan Sahoo
17 Molecular simulation-based technology for antibody–drug conjugates for
tumor targeting: current scenario and future insights 383
Index 437
Contents VII
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Dilpreet Singh, Pooja A. Chawla, Viney Chawla
✶
, and Kamal Dua
1 Introduction to computer simulations
in drug delivery: current strategies
and future prospects
Abstract: The drug developmental pipeline in hit-to-lead modifications generates
therapeutic moieties, which face major biopharmaceutical challenges including poor
bioavailability, dose dumping, and inherent toxicity. Pharmaceutical drug develop-
ment needs clinical translation by the industries to develop cost-effective dosage
forms. These dosage forms should possess efficient targeting strategies and should be
cost-efficient enough to be considered worthy by the clinicians and the patients. More-
over, the developed formulations also acquire acceptable safety efficient to tackle bio-
pharmaceutical hurdles in drug delivery. Hence, computational simulations (CSs) play
an important role in designing a robust and efficient delivery system of drugs. As they
offer a forecast of formulation qualities prior to synthesis, molecular simulations are
potential methods for in silico design of drug delivery formulations because they re-
duce the requiremen t for in vitro and in vivo research. A number of methods/soft-
ware are available that runs on different mechanistic principles to initiate simulation
task for developing a nanocarrier-based approach. The initial screening and risk capa-
bility analysis of drug-excipient interactions needs in-depth simulations to reduce cost
and time. In a nutshell, molecular simulations are anticipated to play a significant
role in the field of drug delivery and scale-up in formulation approaches. However, a
coordinated effort from computational scientists, experimentalists, and industry per-
sonnel working on drug delivery is still needed to pinpoint specific applications for
these simulations.
Keywords: Drug delivery, simulations, formulation, methods, Gromacs, cost
✶
Corresponding author: Viney Chawla, University Institute of Pharmaceutical Sciences and Research,
Baba Farid University of Health Sciences, Faridkot 151203, Punjab, India,
e-mail: drvineychawla@gmail.com
Dilpreet Singh, University Institute of Pharma Sciences, Chanigarh University, Kharar, India
Pooja A. Chawla, University Institute of Pharmaceutical Sciences and Research, Baba Farid University
of Health Sciences, Faridkot, Punjab, India
Kamal Dua, Discipline of Pharmacy, Graduate School of Health, University of Technology Sydney (UTS),
Australia
https://doi.org/10.1515/9783111208671-001
https://t.me/med1917
1.1 Introduction
Different dosage forms, drug delivery methods, or formulations that are suitable for the
clinic are developed in variety of ways to treat various disorders. The number of new
molecular entities (NMEs) introduced to the market by the pharmaceutical companies
has gradually increased in recent years, through lead-hit optimization and various aided
tools [1]. However, the developed NMEs hinder their therapeutic potential in the clinic
due to poor solubility, stability, and targeting properties [2]. The poor biopharmaceutical
properties of a low water-soluble drug and issues of poor bioavailability primarily affect
40% or more of developed NMEs. Novel dosage forms to deliver the drug in a body are
becoming more common in pharmaceutical research [3]. Compared to the R&D of NMEs
the R&D of innovative formulations is much more time- and cost-efficient. Drug delivery
systems (DDSs) can be used to improve the pharmacological properties of NMEs, includ-
ing their pharmacokinetics (PK) and pharmacodynamics (PD) [4].
From the 1950s, modern pharmaceutics has developed significantly over the course
of 60 years and is intimately related to pharmaceutical dosage forms and DDSs. The first
12 h, controlled release formulation using Spansule® technology was successfully intro-
duced by SmithKline in 1952, marking the start of contemporary pharmaceutics [5]. In
general, two generations can be distinguished in modern pharmaceutics. The fundamen-
tals of physical chemistry were combined with pharmacy during the first generation (the
1950s–1980s), creating a new field of study called “physical pharmacy” [6]. Many innova-
tive dosage forms were successfully developed during this time. The second-generation
technologies, developed between 1980 and 2010, fall under the heading of sophisticated
DDSs [7]. These sophisticated delivery systems utilized various computer simulations
tools and aided technologies to optimize drug delivery. A lot of research was done on
DDS based on nanotechnology and computational approaches during this time, and thou-
sands of articles were published per year [8].
Although pharmaceutics has advanced significantly over the years, formulation
research and development (R&D) continues to rely on time-consuming, expensive,
and unreliable classical trial-and-error studies [9]. Preformulation, formulation
screening, process scale-up, and in vivo testing are required for the traditional for-
mulation design. A new test of the entire procedure must be conducted if the out-
come is unacceptable [10].
In reality, the current state of pharmaceutics mirrors the challenges facing the
entire bioscience. According to the assessment by the UK Research and Innovation-
Biotechnology and Biological Sciences Research Council (UKRI-BBSRC), bioscience
must deal with the data’s drastically increasing complexity and size [11]. Modern com-
puter modeling and algorithms can simulate or analyze complicated systems. The ex-
panding “data-rich” pharmaceutics and drug delivery is therefore being processed
using a data-intensive research pattern that uses computer analysis and modeling
techniques to make data “findable, accessible, interoperable, and reusable” [12]. The
preformulation assessment, drug-excipient compatibility and aided tools to optimize
2 Dilpreet Singh et al.
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