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Novel Anti-inflammatory and Analgesic Agents: Synthesis, Molecular Docking and In...
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Novel Anti-inflammatory and Analgesic Agents: Synthesis, Molecular Docking and In Vivo Studies

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

Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 5666

Special Issue Editors

Prof. Dr. Rosanna Di Paola

E-Mail Website
Guest Editor
Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, 98166 Messina, Italy
Interests: biochemistry; neuroinflammation; pain
Special Issues, Collections and Topics in MDPI journals
Dr. Rosalba Siracusa

E-Mail Website
Guest Editor
Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, 98166 Messina, Italy
Interests: clinical biochemistry; inflammation; oxidative stress; neurodegeneration; natural compounds
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is a pleasure for us to invite you to submit a review or a research article for publication in the Special Issue entitled “Novel Anti-inflammatory and Analgesic agents: Synthesis, Molecular Docking and In Vivo Studies” of the journal Molecules (MDPI).

Inflammation represents our body's first immune response to noxious stimuli. In the beginning, it is useful because it initiates healing processes. However, if the inflammatory stimulus persists, it can feed itself, enhancing inflammation and therefore harming the body. Inflammatory diseases are widespread all over the world, and inflammation remains a common and poorly controlled disease that can even lead to death, as in the case of allergies, autoimmune diseases, and rejection of transplanted organs. Chronic inflammation has been associated with a variety of diseases including cardiovascular disease, cancer, diabetes, arthritis, Alzheimer's disease, lung disease, and many others. Inflammatory diseases represent a common medical, social, and economic burden, and their pharmacotherapy is still an unsolved problem. Therefore, there is a great and urgent need to develop anti-inflammatory and analgesic agents with new mechanisms of action. Nonsteroidal anti-inflammatory drugs, glucocorticoids, and opioids were introduced into the clinic a long time ago, but in contrast to antihypertensive or anticancer drugs, the field of anti-inflammatory and analgesic agents has not changed much in the last few decades in terms of discovery of new mechanisms of action. Numerous biological drugs targeting several key molecules have represented a breakthrough in the treatment of certain autoimmune/inflammatory diseases such as rheumatoid arthritis and Crohn's disease. However, these products have numerous limitations such as high costs, inconvenient route of administration, which is often only parenteral, and long-term side effects that often restrain their administration and do not effectively reduce pain. In recent years, promising new approaches have been reported in different clinical phases of drug development focused on TRPV1/A1 channel antagonism (or agonism for desensitization), VCSC/VGCC blockade, inhibition of several enzymes (kinases, SSAO, MMP), cytokines/chemokines, transcription factors, NGF, and modulation of several G protein-coupled receptors (cannabinoids, purinoceptors, neuropeptides).

Therefore, this Special Issue will focus on the role and effectiveness of new anti-inflammatory and analgesic agents in promoting health and well-being. We welcome articles including results at the molecular level and those presenting data from in vivo experiments. In addition, review articles on therapeutic targets or biomarkers related to current anti-inflammatory and analgesic agents would complete this collection.

Dr. Rosanna Di Paola
Dr. Rosalba Siracusa
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

  • inflammatory diseases
  • autoimmune diseases
  • analgesic agents
  • anti-inflammatory effect
  • mechanism of action
  • molecules
  • bioactive compounds
  • natural agents
  • functional food agents
  • biochemistry

Published Papers (3 papers)

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Research

12 pages, 2067 KiB  
Article
Identification of Doxorubicin as Repurposing Inhibitory Drug for MERS-CoV PLpro
by Ahmed L. Alaofi, Mudassar Shahid, Mohammad Raish, Mushtaq Ahmad Ansari, Rabbani Syed and Mohd Abul Kalam
Molecules 2022, 27(21), 7553; https://doi.org/10.3390/molecules27217553 - 04 Nov 2022
Cited by 4 | Viewed by 1879
Abstract
Middle East respiratory syndrome coronavirus (MERS-CoV), belonging to the betacoronavirus genus can cause severe respiratory illnesses, accompanied by pneumonia, multiorgan failure, and ultimately death. CoVs have the ability to transgress species barriers and spread swiftly into new host species, with human-to-human transmission causing [...] Read more.
Middle East respiratory syndrome coronavirus (MERS-CoV), belonging to the betacoronavirus genus can cause severe respiratory illnesses, accompanied by pneumonia, multiorgan failure, and ultimately death. CoVs have the ability to transgress species barriers and spread swiftly into new host species, with human-to-human transmission causing epidemic diseases. Despite the severe public health threat of MERS-CoV, there are currently no vaccines or drugs available for its treatment. MERS-CoV papain-like protease (PLpro) is a key enzyme that plays an important role in its replication. In the present study, we evaluated the inhibitory activities of doxorubicin (DOX) against the recombinant MERS-CoV PLpro by employing protease inhibition assays. Hydrolysis of fluorogenic peptide from the Z-RLRGG-AMC–peptide bond in the presence of DOX showed an IC50 value of 1.67 μM at 30 min. Subsequently, we confirmed the interaction between DOX and MERS-CoV PLpro by thermal shift assay (TSA), and DOX increased ΔTm by ~20 °C, clearly indicating a coherent interaction between the MERS-CoV PL protease and DOX. The binding site of DOX on MERS-CoV PLpro was assessed using docking techniques and molecular dynamic (MD) simulations. DOX bound to the thumb region of the catalytic domain of the MERS-CoV PLpro. MD simulation results showed flexible BL2 loops, as well as other potential residues, such as R231, R233, and G276 of MERS-CoV PLpro. Development of drug repurposing is a remarkable opportunity to quickly examine the efficacy of different aspects of treating various diseases. Protease inhibitors have been found to be effective against MERS-CoV to date, and numerous candidates are currently undergoing clinical trials to prove this. Our effort follows a in similar direction. Full article
(This article belongs to the Special Issue Novel Anti-inflammatory and Analgesic Agents: Synthesis, Molecular Docking and In Vivo Studies)
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20 pages, 3264 KiB  
Article
Computational Design, Synthesis, and Pharmacological Evaluation of Naproxen-Guaiacol Chimera for Gastro-Sparing Anti-Inflammatory Response by Selective COX2 Inhibition
by Pottathil Shinu, Manu Sharma, Girdhari Lal Gupta, Somdutt Mujwar, Mahmoud Kandeel, Manish Kumar, Anroop B. Nair, Manoj Goyal, Purna Singh, Mahesh Attimarad, Katharigatta N. Venugopala, Sreeharsha Nagaraja, Mallikarjun Telsang, Bandar E. Aldhubiab and Mohamed A. Morsy
Molecules 2022, 27(20), 6905; https://doi.org/10.3390/molecules27206905 - 14 Oct 2022
Cited by 19 | Viewed by 1851
Abstract
The 4-allyl guaiacol is a natural phenolic molecule that has been widely studied for its antioxidant capacity against reactive-oxygen-species-mediated cellular damage. Therefore, we hypothesized that concomitant use of an antioxidant and NSAID may decrease the risk of gastrointestinal toxicity and make the therapy [...] Read more.
The 4-allyl guaiacol is a natural phenolic molecule that has been widely studied for its antioxidant capacity against reactive-oxygen-species-mediated cellular damage. Therefore, we hypothesized that concomitant use of an antioxidant and NSAID may decrease the risk of gastrointestinal toxicity and make the therapy safer. To address the gastrointestinal toxicity of conventional NSAIDs, a new S-naproxen-4-allyl guaiacol chimera (MAS-1696) was computationally developed, chemically synthesized, and tested for anti-inflammatory effectiveness and gastrointestinal safety. The inhibitory potency of MAS-1696 tested against cyclooxygenase-2 (COX2), 15-lipoxygenase-2 (15-LOX2), and lipoxygenase-5 (5-LOX) in vitro revealed a stronger inhibition of COX2. Furthermore, the MAS-1696 chimera increased the COX selectivity index by 23% as compared to the parent compound naproxen, implying higher efficacy and gastric safety. In vivo data showed that MAS-1696 was less likely to cause gastrointestinal harm than naproxen while also exerting anti-inflammatory and analgesic effects equivalent to or superior to naproxen. In conclusion, MAS-1696 is orally active, bio-labile, and crystalline, making it a medication that may be administered orally. Full article
(This article belongs to the Special Issue Novel Anti-inflammatory and Analgesic Agents: Synthesis, Molecular Docking and In Vivo Studies)
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12 pages, 1197 KiB  
Article
Synthesis and Investigation of the Analgesic Potential of Enantiomerically Pure Schiff Bases: A Mechanistic Approach
by Hamid Hussain Afridi, Muhammad Shoaib, Fakhria A. Al-Joufi, Syed Wadood Ali Shah, Haya Hussain, Abid Ullah, Mohammad Zahoor and Ehsan Ullah Mughal
Molecules 2022, 27(16), 5206; https://doi.org/10.3390/molecules27165206 - 15 Aug 2022
Cited by 5 | Viewed by 1464
Abstract
Schiff bases are a class of organic compounds with azomethine moiety, exhibiting a wide range of biological potentials. In this research, six chiral Schiff bases, three ‘S’ series (H1–H3) and three ‘R’ series (H4–H6), were [...] Read more.
Schiff bases are a class of organic compounds with azomethine moiety, exhibiting a wide range of biological potentials. In this research, six chiral Schiff bases, three ‘S’ series (H1–H3) and three ‘R’ series (H4–H6), were synthesized. The reaction was neat, which means without a solvent, and occurred at room temperature with a high product yield. The synthesized compounds were evaluated for analgesic potential in vivo at doses of 12.5 and 25 mg/kg using acetic-acid-induced writhing assay, formalin test, tail immersion and hot plate models, followed by investigating the possible involvement of opioid receptors. The compounds H2 and H3 significantly (*** p < 0.001) reduced the writhing frequency, and H3 and H5 significantly (*** p < 0.001) reduced pain in both phases of the formalin test. The compounds H2 and H5 significantly (*** p < 0.001) increased latency at 90 min in tail immersion, while H2 significantly (*** p < 0.001) increased latency at 90 min in the hot plate test. The ‘S’ series Schiff bases, H1–H3, were found more potent than the ‘R’ series compounds, H4–H6. The possible involvement of opioid receptors was also surveyed utilizing naloxone in tail immersion and hot plate models, investigating the involvement of opioid receptors. The synthesized compounds could be used as alternative analgesic agents subjected to further evaluation in other animal models to confirm the observed biological potential. Full article
(This article belongs to the Special Issue Novel Anti-inflammatory and Analgesic Agents: Synthesis, Molecular Docking and In Vivo Studies)
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