Role of Combinatorial, Medicinal &amp; Biological Chemistry in Drug Discovery Development: An Introduction

Prajapat, Prakash

doi:10.32474/aoics.2018.01.000104

Cited by 4 publications

(5 citation statements)

References 5 publications

(6 reference statements)

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“…The design and synthesis of organic compounds for medicinal applications is an important area of medicinal chemistry. When the organic compounds are complexed with transition metals, there has been observed an increase in the potency of therapeutic compounds [ 1 – 5 ]. Medicinal inorganic chemistry is also becoming the most attractive and growing research area with great scope to explore the potential of Schiff base compounds and their metal complexes for therapeutic applications [ 3 , 6 ].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

et al. 2021

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Background Thiazole-based Schiff base compounds display significant pharmacological potential with an ability to modulate the activity of many enzymes involved in metabolism. They also demonstrated to have antibacterial, antifungal, anti-inflammatory, antioxidant, and antiproliferative activities. In this work, conventional and green approaches using ZnO nanoparticles as catalyst were used to synthesize thiazole-based Schiff base compounds. Results Among the synthesized compounds, 11 showed good activities towards Gram-negative E. coli (14.40 ± 0.04), and Gram-positive S. aureus (15.00 ± 0.01 mm), respectively, at 200 μg/mL compared to amoxicillin (18.00 ± 0.01 mm and 17.00 ± 0.04). Compounds 7 and 9 displayed better DPPH radical scavenging potency with IC50 values of 3.6 and 3.65 μg/mL, respectively, compared to ascorbic acid (3.91 μg/mL). The binding affinity of the synthesized compounds against DNA gyrase B is within − 7.5 to − 6.0 kcal/mol, compared to amoxicillin (− 6.1 kcal/mol). The highest binding affinity was achieved for compounds 9 and 11 (− 6.9, and − 7.5 kcal/mol, respectively). Compounds 7 and 9 displayed the binding affinity values of − 5.3 to − 5.2 kcal/mol, respectively, against human peroxiredoxin 5. These values are higher than that of ascorbic acid (− 4.9 kcal/mol), in good agreement with the experimental findings. In silico cytotoxicity predictions showed that the synthesized compounds Lethal Dose (LD50) value are class three (50 ≤ LD50 ≤ 300), indicating that the compounds could be categorized under toxic class. Density functional theory calculations showed that the synthesized compounds have small band gap energies ranging from 1.795 to 2.242 eV, demonstrating that the compounds have good reactivities. Conclusions The synthesized compounds showed moderate to high antibacterial and antioxidant activities. The in vitro antibacterial activity and molecular docking analysis showed that compound 11 is a promising antibacterial therapeutics agent against E. coli, whereas compounds 7 and 9 were found to be promising antioxidant agents. Moreover, the green synthesis approach using ZnO nanoparticles as catalyst was found to be a very efficient method to synthesize biologically active compounds compared to the conventional method.

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Section: Introductionmentioning

confidence: 99%

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

et al. 2021

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“…The process of drug discovery involves the identification of candidates, synthesis, characterization, screening, and assays for therapeutic efficacy. Once a compound has shown its value in these tests, it will begin the process of drug development prior to clinical trials [1][2][3][4][5][6][7]. Pharmaceutical chemistry is focused on quality aspects of medicines and aims to assure fitness for the purpose of medicinal products.…”

Section: Introductionmentioning

confidence: 99%

“…mostly considered to raise the output in the form of quality leads. Many works are still needed to minimize the time, expenditure, and attrition rate in the drug discovery process simultaneously addressing the huge unmet medical need across the world [10,11] (Figure 1). Furthermore, Computer Aided Drug Designing (CADD) techniques to assist organic and medicinal chemists in drug design, development, and hit-optimization steps during the drug discovery process.…”

Section: Introductionmentioning

confidence: 99%

Utility of Synthetic, Medicinal and Pharmaceutical Chemistry in Drug Design

Prajapat¹

2018

Mod Chem Appl

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Drug design is a creative act of the same magnitude as composing, sculpting, or writing. The results can touch the lives of millions and bring dollars of millions. Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. Similarly, drug development is the process of bringing a new pharmaceutical drug to the market once a lead compound has been identified through the process of drug discovery. It includes pre-clinical research (microorganisms/animals) and clinical trials (on humans) and may include the step of obtaining regulatory approval to market the drug. This review helps in the development of newer molecules for future drug discovery.

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“…The development of new drug and pharmaceuticals is currently a critical and challenging issue to the researchers and pharmaceutical industry. A wide range of synthetic and medicinal properties shown by heterocyclic hybrids inspired organic and medicinal chemists to pursue the synthesis of newer motifs and evaluate their pharmacophoric properties [1][2][3][4][5][6]. Modifications on the benzothiazole scaffold have resulted in a huge number of compounds having diverse pharmacological activities [7,8].…”

Section: Introductionmentioning

confidence: 99%

New Benzothiazole-Thiazolidinone hybrids containing Phthalimidoxy and Ethoxyphthalimide: Design, Synthesis and Pharmacological Assay

Prajapat¹

2018

OMCIJ

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Role of Combinatorial, Medicinal & Biological Chemistry in Drug Discovery Development: An Introduction

Cited by 4 publications

References 5 publications

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

Utility of Synthetic, Medicinal and Pharmaceutical Chemistry in Drug Design

New Benzothiazole-Thiazolidinone hybrids containing Phthalimidoxy and Ethoxyphthalimide: Design, Synthesis and Pharmacological Assay

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