The Role of Computational Chemistry in Exploring the Structure and Properties of Chloroquine Derivatives

The Role of Computational Chemistry in Exploring the Structure and Properties of Chloroquine Derivatives

Authors

  • Anil Kumar
  • Kapil Raghuwanshi
  • Rashmi Dorai
  • Vishal Pathak
  • Keshamma E
  • Garima Avasthi
  • Anmol Das
  • Rajashekar Perusomula
  • Varsha Raj

Keywords:

Computational Chemistry, Chloroquine Derivatives, Drug Discovery, Structure-Activity Relationships, Virtual Screening, Molecular Modeling, Drug Design

Abstract

Computational chemistry plays a pivotal role in accelerating the discovery and optimization of chloroquine derivatives for combating malaria, a devastating infectious disease that continues to pose significant global health challenges. This review provides an overview of the role of computational chemistry in exploring the structure and properties of chloroquine derivatives, highlighting its importance in drug discovery and development. Through the application of computational techniques such as molecular modeling, virtual screening, and structure-based drug design, researchers have gained valuable insights into the structure-activity relationships, pharmacological properties, and potential mechanisms of action of chloroquine derivatives. Despite challenges and limitations, computational chemistry offers promising opportunities for further research and development, driven by emerging trends in artificial intelligence, quantum computing, and multi-scale modeling. By harnessing the predictive power of computational chemistry and fostering interdisciplinary collaborations, we can accelerate the translation of novel chloroquine derivatives from the laboratory to the clinic, ultimately advancing efforts to combat malaria and improve global health outcomes.

Author Biographies

Anil Kumar

Assistant Professor & Head, Department of Chemistry (PG), Sahibganj College Sahibganj, Jharkhand,

Kapil Raghuwanshi

Assistant Professor, Department of Biochemistry, Chhindwara Institute of Medical Sciences, Chhindwara, Madhya Pradesh, India

Rashmi Dorai

Assistant professor, Department of Pharmaceutical Chemistry, NIMS Institute of Pharmacy, NIMS University Rajasthan, India

Vishal Pathak

Assistant Professor, Department of Pharmaceutical Sciences, Veerayatan Institute of Pharmacy, Gujarat, India

Keshamma E

Associate Professor, Department of Biochemistry, Maharani’s Science College for Women, Maharani Cluster University, Palace Road, Bengaluru, India

Garima Avasthi

Associate Professor, Department of Pharmaceutical Chemistry, Goel Institute of Pharmacy and Sciences,Lucknow, Uttar Pradesh, India

Anmol Das

Lecturer, Department of Pharmaceutical Chemistry, Dhanvantari College of Pharmacy, Ormanjhi, Ranchi, Jharkhand, India

Rajashekar Perusomula

Associate Professor & Head, Department of Pharmacology, Cognitive Science Research Initiative Lab,Vishnu Institute of Pharmaceutical Education & Research, Narsapur, Telangana, India

Varsha Raj

Associate Professor, Department of Pharmacy (Pharmacology), Kharvel Subharti College of Pharmacy, Swami Vivekanand Subharti University, Meerut, Uttar Pradesh, India

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04-04-2024

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