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Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 30 November 2024 | Viewed by 5943

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Special Issue Editors

Dr. Renato Emanuel Felix Boto

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CICS-Health Sciences Research Center, Faculty of Health Sciences, University of Beira Interior, Covilhã, Portugal
Interests: organic synthesis; synthesis of new organic compounds with medicinal and pharmaceutical interests
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Paulo Jorge da Silva Almeida

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CICS-Health Sciences Research Center, Faculty of Sciences, University of Beira Interior, Covilhã, Portugal
Interests: chemical synthesis; development of new synthetic processes; heterocyclic compounds; compounds with medicinal and pharmaceutical interests
Special Issues, Collections and Topics in MDPI journals

Dr. Samuel Martins Silvestre

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Guest Editor

CICS—Health Sciences Research Center, Faculty of Health Sciences, University of Beira Interior, 6201-001 Covilhã, Portugal
Interests: design of bioactive compounds; chemical synthesis; biological evaluation; compounds with medicinal and pharmaceutical interests
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The design, synthesis, and biological evaluation of new compounds constitute a relevant strategy in modern drug discovery. The discovery and development of new modern drugs require a deep understanding of the biological pathways involved in the disease, as well as the structure of molecules that can act as bioactive compounds.

Bioactive compounds are molecules that exert pharmacological and/or toxicological effects on a living organism, tissue, or cell, and can be extracted from natural compounds, mainly secondary metabolites, from plants or other types of living organisms. These compounds can also be obtained using different strategies, such as organic synthesis of new molecules, or via the modification of existing ones, followed by biological screening. In silico-based methods are being increasingly used to support the different steps of this process.

This Special Issue aims to collect the most recent developments regarding the design, synthesis, and biological evaluation of bioactive compounds that can lead to an increase in natural or synthetic small active molecules in the search for promising new drugs to prevent and/or treat human diseases.

Therefore, we kindly invite researchers to contribute manuscripts that not only focus on the design and synthesis of bioactive compounds as well as relevant synthetic intermediates, but also on their in vitro or in vivo biological evaluation.

Dr. Renato Emanuel Felix Boto
Prof. Dr. Paulo Jorge da Silva Almeida
Dr. Samuel Martins Silvestre
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

bioactive compounds
design
synthesis
biological evaluation
in silico evaluation
in vitro evaluation
in vivo evaluation

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Published Papers (5 papers)

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Research

25 pages, 3406 KiB

Open AccessArticle

Synthesis and Anti-Liver Fibrosis Research of Aspartic Acid Derivatives

by Miao Lv, Simin Guo, Hexian Yang, Yongjian Wang, Yiming Li, Yang Li, Hong Yi, Hongwei He and Zhuorong Li

Molecules 2024, 29(19), 4774; https://doi.org/10.3390/molecules29194774 - 9 Oct 2024

Viewed by 797

Abstract

Liver fibrosis plays an important role in the progression of liver disease, but there is a severe shortage of direct and efficacious pharmaceutical clinical interventions. Literature research indicates that aspartic acid exhibits hepatoprotective properties. In this paper, 32 target compounds were designed and synthesized utilizing aspartic acid as the lead compound, of which 22 were new compounds not reported in the literature. These compounds were screened for their inhibitory effects on the COL1A1 promoter to assess in vitro anti-liver fibrosis activity and summarized structure–activity relationships. Four compounds exhibited superior potency with inhibition rates ranging from 66.72% to 97.44%, substantially higher than EGCG (36.46 ± 4.64%) and L-Asp (11.33 ± 0.35%). In an LPS-induced inflammation model of LX-2 cells, both 41 and 8a could inhibit the activation of LX-2 cells, reducing the expression of COL1A1, fibronectin, and α-SMA. Upon further investigation, 41 and 8a ameliorated liver fibrosis by inhibiting the IKKβ-NF-κB signaling pathway to alleviate inflammatory response. Overall, the study evaluated the anti-liver fibrosis effects of aspartic acid derivatives, identified the potency of 41, and conducted a preliminary exploration of mechanisms, laying the foundation for the discovery of novel anti-liver fibrosis agents. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)

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15 pages, 4220 KiB

Open AccessArticle

Exploring Quinazoline Nitro-Derivatives as Potential Antichagasic Agents: Synthesis and In Vitro Evaluation

by Citlali Vázquez, Audifás-Salvador Matus-Meza, Oswaldo Nuñez-Moreno, Brenda Michelle Barbosa-Sánchez, Victor Manuel Farías-Gutiérrez, Mariana Mendoza-Conde, Francisco Hernández-Luis and Emma Saavedra

Molecules 2024, 29(18), 4501; https://doi.org/10.3390/molecules29184501 - 23 Sep 2024

Viewed by 808

Abstract

Trypanosoma cruzi is a protozoan parasite that causes Chagas disease in humans. The current antichagasic drugs nifurtimox and benznidazole have inconveniences of toxicity; therefore, the search for alternative therapeutic strategies is necessary. The present study reports the synthesis, drug-likeness predictions, and in vitro anti-trypanosome activity of a series of 14 quinazoline 2,4,6-triamine derivatives. All compounds were tested against T. cruzi (epimastigotes and trypomastigotes) and in HFF1 human foreskin fibroblasts. The bioassays showed that compounds 2–4 containing nitrobenzoyl substituents at 6-position of the quinazoline 2,4,6-triamine nucleus were the most potent on its antiprotozoal activity. The effect was observed at 24 h and it was preserved for at least 5 days. Also, compounds 2–4 were not toxic to the human control cells, showing high selectivity index. The quinazoline nitro derivatives have potential use as antichagasic agents. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)

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24 pages, 2752 KiB

Open AccessArticle

Design, Synthesis, and Biological Evaluations of Novel Thiazolo[4,5-d]pyrimidine Corticotropin Releasing Factor (CRF) Receptor Antagonists as Potential Treatments for Stress Related Disorders and Congenital Adrenal Hyperplasia (CAH)

by Md Rabiul Islam, Christos Markatos, Ioannis Pirmettis, Minas Papadopoulos, Vlasios Karageorgos, George Liapakis and Hesham Fahmy

Molecules 2024, 29(15), 3647; https://doi.org/10.3390/molecules29153647 - 1 Aug 2024

Viewed by 1132

Abstract

Corticotropin-releasing factor (CRF) is a key neuropeptide hormone that is secreted from the hypothalamus. It is the master hormone of the HPA axis, which orchestrates the physiological and behavioral responses to stress. Many disorders, including anxiety, depression, addiction relapse, and others, are related to over-activation of this system. Thus, new molecules that may interfere with CRF receptor binding may be of value to treat neuropsychiatric stress-related disorders. Also, CRF₁R antagonists have recently emerged as potential treatment options for congenital adrenal hyperplasia. Previously, several series of CRF₁ receptor antagonists were developed by our group. In continuation of our efforts in this direction, herein we report the synthesis and biological evaluation of a new series of CRF₁R antagonists. Representative compounds were evaluated for their binding affinities compared to antalarmin. Four compounds (2, 5, 20, and 21) showed log IC₅₀ values of −8.22, −7.95, −8.04, and −7.88, respectively, compared to −7.78 for antalarmin. This result indicates that these four compounds are superior to antalarmin by 2.5, 1.4, 1.7, and 1.25 times, respectively. It is worth mentioning that compound 2, in terms of IC₅₀, is among the best CRF₁R antagonists ever developed in the last 40 years. The in silico physicochemical properties of the lead compounds showed good drug-like properties. Thus, further research in this direction may lead to better and safer CRF receptor antagonists that may have clinical applications, particularly for stress-related disorders and the treatment of congenital adrenal hyperplasia. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)

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15 pages, 4572 KiB

Open AccessArticle

Synthesis, Computational Study, and In Vitro α-Glucosidase Inhibitory Action of Thiourea Derivatives Based on 3-Aminopyridin-2(1H)-Ones

by Zarina Shulgau, Irina Palamarchuk, Shynggys Sergazy, Assel Urazbayeva, Alexander Gulyayev, Yerlan Ramankulov and Ivan Kulakov

Molecules 2024, 29(15), 3627; https://doi.org/10.3390/molecules29153627 - 31 Jul 2024

Viewed by 893

Abstract

Reactions with allyl-, acetyl-, and phenylisothiocyanate have been studied on the basis of 3-amino-4,6-dimethylpyridine-2(1H)-one, 3-amino-4-phenylpyridine-2-one, and 3-amino-4-(thiophene-2-yl)pyridine-2(1H)-one (benzoyl-)isothiocyanates, and the corresponding thioureide derivatives 8-11a-c were obtained. Twelve thiourea derivatives were obtained and studied for their anti-diabetic activity against the enzyme α-glucosidase in comparison with the standard drug acarbose. The comparison drug acarbose inhibits the activity of α-glucosidase at a concentration of 15 mM by 46.1% (IC₅₀ for acarbose is 11.96 mM). According to the results of the conducted studies, it was shown that alkyl and phenyl thiourea derivatives 8,9a-c, in contrast to their acetyl–(benzoyl) derivatives and 10,11a-c, show high antidiabetic activity. Thus, 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-3-phenylthiourea 9a has the highest inhibitory activity against the enzyme α-glucosidase, exceeding the activity of the comparison drug acarbose, which inhibits the activity of α-glucosidase by 56.6% at a concentration of 15 mm (IC₅₀ = 9,77 mM). 1-(6-methyl-2-oxo 4-(thiophen-2-yl)-1,2-dihydropyridin-3-yl)-3-phenylthiourea 9c has inhibitory activity against the enzyme α-glucosidase, comparable to the comparison drug acarbose, inhibiting the activity of α-glucosidase at a concentration of 15 mm per 41.2% (IC₅₀ = 12,94 mM). Compounds 8a, 8b, and 9b showed inhibitory activity against the enzyme α-glucosidase, with a lower activity compared to acarbose, inhibiting the activity of α-glucosidase at a concentration of 15 mM by 23.3%, 26.9%, and 35.2%, respectively. The IC₅₀ against α-glucosidase for compounds 8a, 8b, and 9b was found to be 16.64 mM, 19.79 mM, and 21.79 mM, respectively. The other compounds 8c, 10a, 10b, 10c, 11a, 11b, and 11c did not show inhibitory activity against α-glucosidase. Thus, the newly synthesized derivatives of thiourea based on 3-aminopyridine-2(1H)-ones are promising candidates for the further modification and study of their potential anti-diabetic activity. These positive bioanalytical results will stimulate further in-depth studies, including in vivo models. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)

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15 pages, 1692 KiB

Open AccessArticle

Evaluation of the Feasibility of In Vitro Metabolic Interruption of Trimethylamine with Resveratrol Butyrate Esters and Its Purified Monomers

by Ping-Hsiu Huang, De-Quan Chen, Yu-Wei Chen, Ming-Kuei Shih, Bao-Hong Lee, You-Lin Tain, Chang-Wei Hsieh and Chih-Yao Hou

Molecules 2024, 29(2), 429; https://doi.org/10.3390/molecules29020429 - 16 Jan 2024

Cited by 2 | Viewed by 1443

Abstract

Resveratrol (RSV), obtained from dietary sources, has been shown to reduce trimethylamine oxide (TMAO) levels in humans, and much research indicates that TMAO is recognized as a risk factor for cardiovascular disease. Therefore, this study investigated the effects of RSV and RSV-butyrate esters (RBE) on the proliferation of co-cultured bacteria and HepG2 cell lines, respectively, and also investigated the changes in trimethylamine (TMA) and TMOA content in the medium and flavin-containing monooxygenase-3 (FMO3) gene expression. This study revealed that 50 µg/mL of RBE could increase the population percentage of Bifidobacterium longum at a rate of 53%, while the rate was 48% for Clostridium asparagiforme. In contrast, co-cultivation of the two bacterial strains effectively reduced TMA levels from 561 ppm to 449 ppm. In addition, regarding TMA-induced HepG2 cell lines, treatment with 50 μM each of RBE, 3,4′-di-O-butanoylresveratrol (ED2), and 3-O-butanoylresveratrol (ED4) significantly reduced FMO3 gene expression from 2.13 to 0.40–1.40, which would also contribute to the reduction of TMAO content. This study demonstrated the potential of RBE, ED2, and ED4 for regulating TMA metabolism in microbial co-cultures and cell line cultures, which also suggests that the resveratrol derivative might be a daily dietary supplement that will be beneficial for health promotion in the future. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)

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