AIMS & SCOPEMEDICINAL CHEMISTRY 是一本同行评审期刊，旨在涵盖药物化学和合理药物设计方面的所有最新杰出发展。该杂志发表原创研究、小型评论文章和客座编辑的主题问题，涵盖该领域的最新研究和发展。通过充分利用互联网技术进行稿件投稿和同行评审，文章得以快速发表。药物化学是所有参与药物设计和发现的人的重要期刊。

Medicinal Chemistry is a peer-reviewed journal aimed at covering all the latest outstanding developments in the fields of medicinal chemistry and rational drug design. The journal publishes original research, short review articles, and themed issues edited by guest editors, encompassing the latest research and advancements in the field. By fully utilizing internet technology for manuscript submission and peer review, articles are published rapidly. Medicinal Chemistry is an essential journal for all those involved in drug design and discovery.

《Medicinal Chemistry》是一本经过同行评审的期刊，旨在涵盖药物化学和合理药物设计领域的最新杰出进展。该期刊发表原创研究、小型评论文章以及客座编辑的主题专刊，涉及该领域的最新研究和发展。通过充分利用互联网技术进行稿件提交和同行评审，文章得以快速发表。药物化学是所有参与药物设计和发现的研究人员的重要期刊。

Medicinal Chemistry

Based on bioactive group splicing, classical bioisosterism, and the rule of alkene insertion, forty-eight aurone, and indanone derivatives were designed and synthesized. They were evaluated for inhibitory activity against C. albicans, E. coli, and S. aureus. Among them, thirty compounds exhibited moderate to excellent antibacterial activity.The maximum circle of inhibition was 18 mm (compounds B15, B16, and E7), and the minimum values of MIC and MBC were respectively 15.625 μM (compounds A5 and D2) and 62.5 μM (compounds A6, A8, and E7).The SAR showed that aurone and indanone derivatives could strongly inhibit the growth of Gram-positive bacteria. The introduction of electron-withdrawing groups or hydroxyl is beneficial to the activity. It was exciting that the 3-phenylallylbenzofuranone and 3-allylindanone skeletons with antimicrobial activity were first reported in this study. Compounds A5 and E7 were selected for molecular docking studies with targets MetRS (PBD: 7WPI) and PBP (PDB: 6C3K) to determine the binding interactions at the active site.On this basis, the physicochemical and pharmacological properties of the compounds were predicted and analyzed. The influence of these properties on antimicrobial activity and their implications for subsequent work were discussed. The ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions showed that most of the compounds had good pharmacokinetic profiles and high safety profiles.

Heng Wu

Haiqing Zhao

Tong Lu

Baoxing Xie

Chao Niu

Haji Akber Aisa

Synthesis and Activity of Aurone and Indanone Derivatives

Matrine-family alkaloids as tetracycloquinolizindine analogues from Traditional Chinese Medicine Sophora flavescens Ait, Sophora subprostrata and Sophora alopecuroides L possess various pharmacological activities and have aroused great interests over the past decades. Especially, a lot of matrine derivatives have been designed and synthesized and their biological activities investigated, and encouraging results have continuously been achieved in recent several years. These studies are helpful to develop more potent candidates or therapeutic agents and disclose their molecular targets and mechanisms. This paper reviews recent advances in the bioactive modifications of matrine-family alkaloids from derivatization of the C-13, C-14 or C-15 position, opening D ring, fusing D ring and structural simplification.

Xiao-hua Cai

Hong-yan Zhang

Bing Xie

Matrine-Family Alkaloids: Versatile Precursors for Bioactive Modifications

The conjugation of heterocyclic compounds often aims to leverage the beneficial properties of multiple compounds, which ultimately motivate the researchers to develop novel medicines with better efficacy, affinity, modified selectivity, dual/various modes of action, reduced side effects, lower cost, or enhanced therapeutic profiles. Hybrid molecules or conjugates for synergistic effect are obtained by combining structural features of two differently active fragments. Due to 1,3,4-oxadiazole’s alternating single and double bonds, each atom providing a porbital perpendicular to the molecule's plane is stabilized like a drug molecule. The conjugate of 1,3,4-oxadiazole with piperazine moiety exhibits a range of physiological effects such as lowering blood pressure, antimicrobial, antitubercular, antioxidant, anticancer, antiproliferative, etc. Numerous natural molecules with pharmacological importance have also been found to possess conjugation between piperazine and 1,3,4-oxadiazole. As there is a lack of studies that focused on the synthetic protocols, pharmacological potential, and structure-activity relationship of the conjugates of 1,3,4-oxadiazoles and piperazines, the presented article highlights specifically these dimensions which have been reported in the last 10 years (2014-2024) These details assist researchers in designing their studies, and it is hoped that researchers from various scientific fields will find the manuscript beneficial for their future work on the conjugates of 1,3,4-oxadiazoles and piperazine.

Upasana Sharma

Rajnish Kumar

Avijit Mazumder

None Salahuddin

Pankaj Kumar Tyagi

Saurabh Singh

Synthesis, Pharmacological Activities, Structure-activity Relationship of 1,3,4-Oxadiazole-Piperazine Conjugates: A Review

1,3,4-噁二唑-哌嗪偶联物的合成、药理活性及构效关系研究综述

Background: Cystic fibrosis (CF) is an incurable, chronic disease, which causes severe damages to respiratory and digestive tracts. It is the most common genetically inherited disease among caucasians. This disease is caused by defects in CF genes, the so-called mutations in cystic fibrosis transmembrane conductance regulator (CFTR) gene population. At present over 100,000 people suffer from this disease worldwide. Keywords: Cystic fibrosis, pathophysiology, diagnosis, treatment, therapies, quality of life. Erratum In: Cystic Fibrosis Revisited - A Review Study

Blanka Klimova

Kamil Kuca

Michal Novotny

Petra Maresova

Cystic Fibrosis Revisited – a Review Study

Introduction: In this research aiming at combating COVID-19, we employed advanced computer-based methods to identify potential inhibitors of SARS-CoV-2 helicase from a pool of 3009 clinical and FDA-approved drugs. Method: To narrow down the candidates, we focused on VXG, the helicase’s co-crystallized ligand, and sought compounds with chemical structures akin to VXG within the examined drugs. The initial phase of our study involved molecular fingerprinting in addition to structure similarity studies. Results: Once the compounds most closely resembling VXG (29 compounds) were identified, we conducted various studies to investigate and validate the binding potential of these selected compounds to the protein’s active site. The subsequent phase included molecular docking, molecular dynamic (MD) simulations, and MM-PBSA studies against the SARS-CoV-2 helicase (PDB ID: 5RMM). Conclusion: Based on our analyses, we identified nine compounds with promising potential as SARS-CoV-2 helicase inhibitors, namely aniracetam, aspirin, chromocarb, cinnamic acid, lawsone, loxoprofen, phenylglyoxylic acid, and antineoplaston A10. The findings of this research help the scientific community to further investigate these compounds, both in vitro and in vivo.

Ibrahim H. Eissa

Eslam B. Elkaeed

Alaa Elwan

Aisha A. Alsfouk

Ahmed M. Metwaly

Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In Silico Approach: A Promising Prospect for COVID-19 Treatment

通过多步骤体内方法鉴定SARS-CoV-2解旋酶的潜在FDA批准抑制剂：COVID-19治疗的潜在前景

Introduction: A series of novel 2-((3,5-diphenylpyrazin-2-yl)amino)-1-(piperidin-1- yl/pyrrolidin-1-yl)ethanone derivatives (5a-5l) were synthesized and evaluated for their tuberculosis activity using the standard strain H37Rv and two other clinically isolated multidrug-resistant strains with different resistances. Method: All compounds 5a-5l showed promising results in tuberculosis activity. Among them, 5g and 5i demonstrated remarkable activity at 5 μg/mL against H37Rv and three other MDR strains. The compounds 5c, 5d, and 5f were sensitive, showing inhibition between 15-25 μg/mL against M. tuberculosis growth. In-silico docking studies were conducted for 5a-5l using the 2FUM protein of M. tuberculosis. Result: These studies revealed that compounds 5g and 5i exhibited strong interactions with the MTB protein, with binding energies of -9.85 kcal/mol and -10.74 kcal/mol, respectively, and inhibitory concentrations of 0.38 μM and 0.77 μM. Conclusion: Moreover, these motifs also displayed good binding energy coupled with favorable minimum inhibitory concentrations (MIC).

Nagaraja Reddy Gangarapu

A Ranganatham

Eeda Koti Reddy

Chakka Kiran Kumar

Shivaraj Yellappa

Kothapalli Bannoth Chandrasekhar

Elanchezhiyan Manickan

Synthesis, Docking, and Biological Studies of Pyrazine Derivatives as Antimycobacterial Agents

吡嗪衍生物的合成、对接及抗分枝杆菌活性研究

Abstract: The complex interaction between carboxylic acids and molecular signaling pathways, particularly the nuclear factor erythroid 2-related factor 2 (NRF2) pathway, is of growing interest in medicinal chemistry due to its potential therapeutic benefits. Carboxylic acids, which are widely distributed in nature, are versatile regulators of cellular responses due to their ability to interact with multiple signaling pathways, especially those involved in combating oxidative stress and inflammation. Several carboxylic acids exhibit significant antioxidant and anti-inflammatory activities. They have been identified as potential activators of the NRF2 transcription factor, a key regulator of endogenous antioxidants that maintains cellular redox homeostasis and modulates the production of several antioxidant proteins and detoxifying enzymes. The potential effects of carboxylic acid-NRF2 crosstalk are exhibited in a variety of physiological processes, such as attenuation of oxidative stress and inflammation, detoxification of xenobiotics, and modulation of the immune system. The molecular docking of some carboxylic acids with NRF2 protein showed that their binding affinities were comparable to dimethyl fumarate, a reference drug. The current review explores the evolving landscape of carboxylic acid-NRF2 interactions and their mechanisms of action, highlighting the possible impact of their antioxidant and anti-inflammatory effects on inflammation and oxidative stress-mediated diseases. The natural and synthetic sources of NRF2-activating carboxylic acids and the role of their chemical and physical properties in influencing NRF2-inducing activities were discussed. Their potential challenges as future drugs and clinical trial prospects were also highlighted. Carboxylic acid-NRF2 interactions offer potential for developing therapies that will attenuate oxidative stress and inflammation.

Melford Chuka Egbujor

Carboxylic Acids as Activators of NRF2: Antioxidant and Antiinflammatory Effects

羧酸作为NRF2的激活剂：抗氧化和抗炎作用

Abstract: The imidazole scaffold is a cornerstone in medicinal chemistry, widely recognized for its extensive range of biological activities and ability to form stable metal complexes. This review article provides a detailed overview of recent advancements in synthesizing, characterization, and biological evaluation of metal-complexed imidazole derivatives. We explored various synthetic strategies to create diverse metal-based imidazole complexes, emphasizing innovations that enhance efficiency and yield. Furthermore, we delve into the biological profiling of imidazole derivatives, summarizing key findings from studies investigating their antimicrobial, antifungal, anticancer, and other therapeutic properties. Special attention is given to metal coordination's role in modulating these compounds' biological activity. The review discusses the synthesis of imidazolemetal complexes, illustrating how metal ions such as copper, zinc, and iron enhance the pharmacological profiles of imidazole derivatives. Thus, the data from numerous studies was collated and analyzed to comprehensively understand the current landscape and future prospects in imidazole chemistry associated with metals. It is a valuable resource for researchers, guiding future investigations and fostering the development of novel metal-based imidazole therapeutics.

Arpita F. Hiremath

Pradeep Kumar M. R.

Kalirajan Rajagopal

Rashu Barua

Safia Obaidur Rab

Mohammed Ali Alshehri

Talha Bin Emran

Imidazole-Based Metal Complex Derivatives: A Comprehensive Overview of Synthesis and Biological Applications

咪唑基金属配合物衍生物：合成与生物应用的综合概述

Abbreviation	MC
Journal Impact	1.83
Quartiles(Global)	CHEMISTRY, MEDICINAL(Q3)

ISSN	1573-4064, 1875-6638
h-index	50

Publication Information	Publisher: Bentham Science Publishers，Publishing cycle: Bimonthly，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2005，Proportion of original research papers: 80.49%，Self Citation Rate:5.30%， Gold OA Rate: 0.41%
Average review cycle	网友分享经验：平均12.0个月
Average recruitment ratio	网友分享经验：容易

Medicinal Chemistry

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Synthesis and Activity of Aurone and Indanone Derivatives

Matrine-Family Alkaloids: Versatile Precursors for Bioactive Modifications

Synthesis, Pharmacological Activities, Structure-activity Relationship of 1,3,4-Oxadiazole-Piperazine Conjugates: A Review

Cystic Fibrosis Revisited – a Review Study

Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In Silico Approach: A Promising Prospect for COVID-19 Treatment

Synthesis, Pharmacological Activities, Structure-activity Relationship of 1,3,4-Oxadiazole-Piperazine Conjugates: A Review

Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep In Silico Approach: A Promising Prospect for COVID-19 Treatment

Synthesis, Docking, and Biological Studies of Pyrazine Derivatives as Antimycobacterial Agents

Carboxylic Acids as Activators of NRF2: Antioxidant and Antiinflammatory Effects

Imidazole-Based Metal Complex Derivatives: A Comprehensive Overview of Synthesis and Biological Applications