scholarly journals Triazole-Modified Peptidomimetics: An Opportunity for Drug Discovery and Development

2021 ◽  
Vol 9 ◽  
Author(s):  
Agnieszka Staśkiewicz ◽  
Patrycja Ledwoń ◽  
Paolo Rovero ◽  
Anna Maria Papini ◽  
Rafal Latajka
Keyword(s):  
Biological Activity ◽  
Drug Discovery ◽  
Drug Design ◽  
Enzymatic Degradation ◽  
Biological Properties ◽  
Synthetic Methods ◽  
Drug Discovery And Development ◽  
Triazole Derivatives ◽  
Natural Peptides

Peptidomimetics play a fundamental role in drug design due to their preferential properties regarding natural peptides. In particular, compounds possessing nitrogen-containing heterocycles have been intensively studied in recent years. The triazolyl moiety incorporation decreases the molecule susceptibility to enzymatic degradation, reduction, hydrolysis, and oxidation. In fact, peptides containing triazole rings are a typical example of peptidomimetics. They have all the advantages over classic peptides. Both efficient synthetic methods and biological activity make these systems an interesting and promising object of research. Peptide triazole derivatives display a diversity of biological properties and can be obtained via numerous synthetic strategies. In this review, we have highlighted the importance of the triazole-modified peptidomimetics in the field of drug design. We present an overview on new achievements in triazolyl-containing peptidomimetics synthesis and their biological activity as inhibitors of enzymes or against cancer, viruses, bacteria, or fungi. The relevance of above-mentioned compounds was confirmed by their comparison with unmodified peptides.

scholarly journals COMPUTER AIDED DRUG DESIGN: AN OVERVIEW

2018 ◽  
Vol 8 (5) ◽  
pp. 504-509 ◽  
Author(s):  
Surabhi Surabhi ◽  
BK Singh
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Research Areas ◽  
Computer Aided ◽  
Pharmaceutical Industries

Discovery and development of a new drug is generally known as a very complex process which takes a lot of time and resources. So now a day’s computer aided drug design approaches are used very widely to increase the efficiency of the drug discovery and development course. Various approaches of CADD are evaluated as promising techniques according to their need, in between all these structure-based drug design and ligand-based drug design approaches are known as very efficient and powerful techniques in drug discovery and development. These both methods can be applied with molecular docking to virtual screening for lead identification and optimization. In the recent times computational tools are widely used in pharmaceutical industries and research areas to improve effectiveness and efficacy of drug discovery and development pipeline. In this article we give an overview of computational approaches, which is inventive process of finding novel leads and aid in the process of drug discovery and development research. Keywords: computer aided drug discovery, structure-based drug design, ligand-based drug design, virtual screening and molecular docking

The importance of synthetic chemistry in the pharmaceutical industry

Science ◽  
2019 ◽  
Vol 363 (6424) ◽  
pp. eaat0805 ◽  
Author(s):  
Kevin R. Campos ◽  
Paul J. Coleman ◽  
Juan C. Alvarez ◽  
Spencer D. Dreher ◽  
Robert M. Garbaccio ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Pharmaceutical Industry ◽  
Synthetic Methods ◽  
Past Century ◽  
Synthetic Chemistry ◽  
Drug Discovery And Development ◽  
The Past ◽  
New Concepts ◽  
The Face ◽  
Chemical Matter

Innovations in synthetic chemistry have enabled the discovery of many breakthrough therapies that have improved human health over the past century. In the face of increasing challenges in the pharmaceutical sector, continued innovation in chemistry is required to drive the discovery of the next wave of medicines. Novel synthetic methods not only unlock access to previously unattainable chemical matter, but also inspire new concepts as to how we design and build chemical matter. We identify some of the most important recent advances in synthetic chemistry as well as opportunities at the interface with partner disciplines that are poised to transform the practice of drug discovery and development.

scholarly journals Nuclear Magnetic Resonance Spectroscopyan Evolutionary Approach to Drug Design

2007 ◽  
Vol 4 (3) ◽  
pp. 294-301
Author(s):  
Neeraj Upmanyu ◽  
Gopal Garg ◽  
Archana Dolly ◽  
Pradeep Mishra
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Drug Discovery ◽  
Magnetic Resonance ◽  
Drug Design ◽  
Small Molecules ◽  
Pharmaceutical Research ◽  
Three Dimensional ◽  
Drug Discovery And Development ◽  
4D Nmr ◽  
Nuclear Magnetic

Ever since Nuclear Magnetic Resonance (NMR) spectroscopy hit the analytical scene; its capabilities and applications continue to evolve. Originally designed as a way to verify the structure of relatively small compounds, the technology of NMR has exploded and become a valuable means for studying protein structure. NMR has proved to be a valuable tool in pharmaceutical research, as it has entered new arena of drug discovery and structural genomics. NMR can provide information on the three-dimensional structures of small molecules in solution, high-molecular-weight complexes, and the details of enzyme mechanisms that can be used to aid in drug design. In the present scenario, the availability of high magnetic fields; improved software, high resolution probes, and electronics; more versatile pulse programmers; and most importantly the development of 2D, 3D and 4D NMR, have revolutionized the field of drug discovery and development.

scholarly journals COMPUTER AIDED DRUG DESIGN: A MINI-REVIEW

2020 ◽  
Vol 9 (5) ◽  
pp. 2584-2591
Author(s):  
Aateka Y Barrawaz
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Development Process ◽  
De Novo ◽  
Computer Aided Drug Design ◽  
Drug Discovery And Development ◽  
Research Activities ◽  
Complex Process ◽  
Computer Aided ◽  
New Chemical Entities

New drug discovery and development process is considered much complex process which is time consuming and resources accommodating too. So computer aided drug design are being broadly used to enhance the effectiveness of the drug discovery and development process which ultimately saves time and resources. Various approaches to Computer aided drug design are evaluated to shows potential techniques in accordance with their needs. Two approaches are considered to designing of drug first one is structure-based and second one is Ligand based drug designs. In this review, we are discussing about highly effective and powerful techniques for drug discovery and development as well as various methods of Computer aided drug design like molecular docking at virtual screening for lead identification, QSAR, molecular homology, de-novo design, molecular modeling and optimization. It also elaborate about different software used in Computer aided drug design, different application of Computer aided drug design etc. Major objectives of Computer aided drug design are to commence collaborative foundation of research activities and to discover new chemical entities for novel therapeutics drugs

scholarly journals 1,3,4-Oxadiazole as a Potential Anti-Cancer Scaffold: A Review

2021 ◽  
Vol 12 (4) ◽  
pp. 5727-5744
Keyword(s):  
Growth Factors ◽  
Drug Discovery ◽  
Biological Properties ◽  
Cancer Drug ◽  
Aromatic Heterocycle ◽  
Drug Discovery And Development ◽  
Cancer Drug Discovery ◽  
Anti Cancer ◽  
Oxadiazole Derivatives ◽  
Diverse Mode

1,3,4-oxadiazole is an aromatic heterocycle with –N=C=O- linkage. 1,3,4-oxadiazole derivatives possess remarkable biological properties; antimicrobial anti-inflammatory, anti-cancer, antitubercular, antioxidant, antiviral, and anti-diabetic. This scaffold is present in many marketed drugs, such as Raltegravir, Tiodazosin, Nesapidil, and Zibotentan. 1,3,4-oxadiazole derivatives have displayed significant anti-cancer potential with a diverse mode of actions viz. growth factors, enzymes, kinases, etc. The present review gives an overview of the anti-cancer potential of 1,3,4-oxadiazoles derivatives in cancer drug discovery and development from the last ten years.

scholarly journals MM-PBSA and the Importance of the Dielectric Constant for Kinase Drug Design

2020 ◽  
Author(s):  
Melanie Schneider ◽  
Gilles Labesse
Keyword(s):  
Dielectric Constant ◽  
Drug Discovery ◽  
Drug Design ◽  
Small Molecules ◽  
Design Process ◽  
Critical Role ◽  
Binding Pocket ◽  
Solvation Energy ◽  
Drug Discovery And Development ◽  
The Common

Predicting the interactions between a set of small molecules and its target plays a critical role in drug discovery and development. Especially in later stages of the drug design process, when a reduced set of molecules is in focus, reliable and accurate binding affinity estimations are important for targeted modifications of given lead molecules.<div><div>Current limitations in affinity prediction originate from the lack of accurate estimates for solvation energy and entropy. MM-PBSA and the related MM-GBSA aim at providing better estimates.</div><div>From our studies we infer that the common approach using one dielectric constant for the binding pocket may be misleading (here in the case of a kinase), especially when designed ligands/drugs contain charges. Thus, a range of selected values for the solute dielectric constant is preferred for better and more reliable comparisons.</div></div>

scholarly journals Prodrugs from Serendipity to Design by Computational Chemistry Methods

2021 ◽  
Vol 01 (1) ◽  
pp. 6-8
Author(s):  
Rafik Karaman
Keyword(s):  
Clinical Trials ◽  
Drug Discovery ◽  
Drug Design ◽  
Computational Chemistry ◽  
The Other ◽  
Lead Discovery ◽  
Drug Discovery And Development ◽  
Adme Properties ◽  
Novel Drug ◽  
Complex Organic

Imagination is more important than knowledge when knowledge is limited and cannot solve important questions. Inventiveness in the drug design has been clumsiness in quality and quantity. This may be due to the ineptness and incapability of medicinal chemists to comprehend biochemistry and biology issues. On the other hand, biochemists, biologists, and pharmaceutical chemists do not possess the expertise to make complex organic entities. Hence, a team comprising of all expertise is a must to invoke a novel drug. Drug discovery and development is expensive and time-consuming since it consists of many steps that start with target and lead discovery and end with human clinical trials. The estimation is that about 10-15 years are needed to present a new drug to the market with a cost of 1-1.5 billion dollars (Figure 1), (Karaman 2014 a,b). During the recent few decades, considerable attention has been focused on improving the pharmacokinetics of existing marketed drugs, thus providing new organic entities capable of providing more e!ciency with fewer drawbacks than their corresponding parent drugs. Among the approaches that can fulfill the requirements for invoking therapeutics with optimum absorption, distribution, metabolism, and excretion (ADME) properties is the prodrug approach.

scholarly journals Novel Organo Phosphonate-1,2,3 Triazole Derivatives: Molecular Properties Prediction

2020 ◽  
pp. 1-7
Author(s):  
Jhonsee Rani Telu ◽  
Naveen Kuntala ◽  
Jaya Shree Anireddy ◽  
Sarbani Pal
Keyword(s):  
Antibacterial Activity ◽  
Drug Discovery ◽  
Molecular Properties ◽  
Drug Discovery And Development ◽  
Triazole Derivatives ◽  
Lipinski’S Rule ◽  
Development Processes ◽  
Molecular Properties Prediction

In the present scenario drug discovery and development processes are expensive and time consuming. To resolve this, we utilised the Lipinski’s rule (Ro5) methodology, which appears to be useful in defining drugability. In the present investigation, we reported the synthesis and evolution of antibacterial activity of title compounds and according to Rule of 5 series, twenty novel ((R)-dimethyl (hydroxy(4-((1-(2-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)methyl)phosphonate-1,2,3-triazole derivatives were subjected to molecular properties prediction, drug likeness by Molinspiration (Molinspiration, 2020) and Molsoft (Molsoft, 2020)  software.

Fragment based drug design

2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Rahul Ashok Sachdeo ◽  
Tulika Anthwal ◽  
Sumitra Nain
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Drug Development ◽  
Drug Candidate ◽  
Fundamental Theory ◽  
Drug Discovery Process ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Causes Of Disease ◽  
Added Benefit

Abstract Rational approaches towards drug development have emerged as one of the most promising ways among the tedious conventional procedures with the aim of redefining the drug discovery process. The need of current medical system is demanding a much precise, faster and reliable approaches in parallel to faster growing technology for development of drugs with more intrinsic action and fewer side effects. Systematic and well-defined diagnostic studies have revealed the specific causes of disease and related targets for drug development. Designing a drug as per the specific target, studying it in-silico prior to its development has been proved as an added benefit to the studies. Many approaches like structure based drug design, fragment based drug design and ligand based drug design are been in practice for the drug discovery and development with the similar fundamental theory. Fragment based drug design utilizes a library of fragments designed specifically for the concerned target and these fragments are studied further before screening with virtual methods as well as with biophysical methods. The process follows a well-defined pathway which moulds a fragment into a perfect drug candidate. In this chapter we have tried to cover all the basic aspects of fragment based drug design and related technologies.

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