Advanced Computational Techniques in Rational Drug Development

Erscheinungsjahr 2026
ISBN: 978-3-032-34103-7
Verlag: Springer

Buch, Englisch, 419 Seiten, Format (B × H): 155 mm x 235 mm

Reihe: Challenges and Advances in Computational Chemistry and Physics

This contributed volume provides a comprehensive analysis of computer-aided drug design (CADD) and network pharmacology, focusing on their vital roles in modern drug research and development. It explores techniques like molecular docking and molecular dynamics simulations to design lead compounds, understand drug-receptor interactions, and improving drug efficacy, particularly in treating life-threatening diseases like cancer. The book also highlights how network pharmacology aids in identifying drug mechanisms and resistance, offering valuable insights into pharmacological effects. By combining these advanced methodologies, the book emphasizes their transformative impact on accelerating drug discovery and optimizing treatment strategies. It is a useful tool for graduate students, researchers, and/or professionals working in the area of drug discovery and development.

Zielgruppe

Research

Autoren/Hrsg.

Dey, Suddhasattya

Rawat, Ravi

Lal, Uma Ranjan

Ghosh, Manik

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Biowissenschaften Angewandte Biologie Bioinformatik
• Mathematik | Informatik EDV | Informatik Angewandte Informatik Bioinformatik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Molecular Docking & Molecular Dynamics Simulation: A Perfect Blend of Simulation Techniques in Drug Design.- Drug Design Through Antisense Oligonucleotide.- Metabolomics and Molecular Docking Directed Drug Discovery.- Role Of Molecular Dynamic Simulation in Anti-Cancer Drug Design.- Network Pharmacology: Clarify Mechanism of Different Phytochemicals on Neuro Diseases.- Recent Development of Molecular Docking.- Impact Of Artificial Intelligence in Computer Aided Drug Design.- Drug Resistance: Molecular Mechanism Through Network Pharmacology.- Pharmacoinformatics in Modern Drug Discovery: Opportunities, Limitations, And Future Directions.- The Role of Computer-Aided Drug Design (CADD) In Identifying Key Chemical Constituents and Druggable Targets from Complex Formulations.- Ayurinformatics: Integration of Traditional Knowledge with Computational Science.- Future Perspectives of Network Pharmacology in Drug Development.

Über Autor(innen)

Dr. Suddhasattya Dey is working as Professor at IQ City Institute of Pharmaceutical Sciences. He completed his B.Pharm from the Royal College of Pharmacy and Health Sciences B.P.U.T, in 2007. He earned his master’s degree in pharmaceutical chemistry from Gupta College of Technological Sciences, Asansol, West Bengal, in 2009. He received his Ph.D. in Pharmaceutical Chemistry in 2020. He was Senior Research Fellow (SRF) under the Indian Council of Agriculture and Research (ICAR). His areas of interest are various analytical and bioanalytical techniques; validation of drugs along with their metabolites; stability studies; pharmacokinetic studies; isolation and activity (anticancer); natural product chemistry; structural determination through different spectral techniques (NMR, MS, FTIR, etc.), and computational chemistry. He actively participated and presented at various conferences (both national and international levels). He has 2 design patents, book chapters, and several publications (100 publications) in reputed journals, both national and international. Currently he is guiding 5 PhD scholars in different universities.   Dr. Ravi Rawat is working as an Assistant Professor specializing in medicinal chemistry, with expertise in synthetic organic chemistry, computer-aided drug design, and the exploration of medicinal properties. He completed his bachelor's degree in Pharmaceutical Sciences from the University of Health Sciences, Rohtak, Haryana, in 2016. He qualified for the Graduate Pharmacy Aptitude Test (GPAT) conducted by AICTE, New Delhi, securing an All India Rank of 41. In the same year, he qualified NIPER-JEE with an All India Rank of 61 and joined the Department of Medicinal Chemistry at the National Institute of Pharmaceutical Education and Research (NIPER), Mohali, Punjab. After earning his M.S. in Medicinal Chemistry in 2018, he received a National Doctoral Fellowship and joined the Ph.D. program at Birla Institute of Technology, Mesra, Ranchi. His doctoral research, entitled “Design, Synthesis, and Biological Evaluation of Imidazo-fused Heterocycles for Antimalarial and Anticancer Activities", led to the identification of novel molecules active against both drug-sensitive and drug-resistant strains of Plasmodium falciparum as well as cancer cell lines, demonstrating sub-micromolar potency. He also received research funding under the RPS-NDF scheme from AICTE, New Delhi, during 2019–2021.   Dr. Uma Ranjan La l is working as Assistant Professor at NIPER, Mohali. He completed his B.Pharm from Birla Institute of Technology (BIT), Mesra in 2000. He earned his Master’s degree in Pharmacognosy from BIT Mesra in 2002. He received his Ph.D. in Natural Products from NIPER, Mohali in 2010 under the guidance Professor Inder Pal Singh. His areas of interest are bioassay-guided isolation and structure elucidation of biologically active compounds from medicinal plants, studies on standardization aspects of traditional Ayurvedic/herbal formulations and applications of pharmcacoinformatics in traditional system of medicine. He actively participated and presented at various conferences (both national and international levels). He has 10 book chapters and 40 publications in reputed journals, both national and international.   Dr. Manik Ghosh  is working as an Associate Professor at BIT Mesra, Ranchi. He has 22+ years of teaching and research experience. His areas of interest include antiviral and anticancer research, natural products, analytical & bioanalytical studies, computer-aided drug design (docking and molecular modeling), phytochemistry, and education technology. He actively participated and presented at various conferences (both national and international levels). He has 6 books, 12 book chapters, and 60+ publications in reputed journals, out of which 45+ are in SCI/SCIE. He holds 33 IPRs. He has guided 8 PhD students, and 6 are ongoing.