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Yıl 2025, Cilt: 9 Sayı: 4, 15 - 28

Farooq Algaragoolee , Ayad Kareem , Shakir Mahmood Alwan

Öz

Kaynakça

  • [1] cm sdmöncçömdsçöcmsd
  • [2] çöxz öidş çsdçö şlsdmş öds

In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents

Yıl 2025, Cilt: 9 Sayı: 4, 15 - 28

Farooq Algaragoolee , Ayad Kareem , Shakir Mahmood Alwan

Öz

The serious challenges associated with the non-steroidal anti-inflammatory drugs (NSAIDs), especially their unfavorable impacts on the gastrointestinal tract (GIT)and kidneys arise from restraining cyclooxygenase (COX) enzymes. To address this issue and manage the side effects, several investigations were employed by modifying and adjusting the free carboxyl group of NSAIDs to upgrade their safety profile, while, keeping up their anti-inflammatory adequacy. An approach of suggesting new analogues of NSAIDS focusing on COX-2 enzyme devoid of side effects on stomach or kidneys is highly recommended. In this respect, the design of new analogues of naproxen is investigated by insertion of the carboxylic group into a 1,3,4-oxadiazole ring structure. This chemical modification points to hold anti-inflammatory impacts, whereas decreasing the hazard of stomach irritation and ulceration. These analogues were evaluated by means of computational methods, such as molecular docking, virtual screening, ADME (absorption, distribution, metabolism, and excretion) and molecular dynamics. The proposed compounds exhibited encouraging binding affinities to the COX-2 receptor, as demonstrated by molecular docking and molecular dynamic simulations. This may suggest that these compounds have the potential to be effective anti-inflammatory agents. Moreover, in silico ADME appraisals showed favorable pharmacokinetic profiles for the compounds that may suggest safer choices to known NSAIDs. Virtual evaluations of the new naproxen analogues have indicated their anti-inflammatory activity. These evaluations and the promising binding affinities and favorable pharmacokinetic profiles bolster the basis for advance preclinical and clinical ponders to approve the high potential of these compounds. Molecular dynamics simulations provide experiences into the energetic stability of the protein-ligand complex, with RMSD and RMSF investigations demonstrate steady interactions during time. This chemical modification offers a promising approach for the development of safer anti-inflammatory analogues of naproxen.

Anahtar Kelimeler

Naproxen 1,3,4-oxadiazole Anti-inflammatory agents ADME Molecular dynamic

Kaynakça

  • [1] cm sdmöncçömdsçöcmsd
  • [2] çöxz öidş çsdçö şlsdmş öds
Toplam 2 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Moleküler Görüntüleme
Bölüm Research Article
Yazarlar

Farooq Algaragoolee 0009-0005-3998-3248

Ayad Kareem 0000-0002-2353-6444

Shakir Mahmood Alwan 0000-0002-9384-8611

Erken Görünüm Tarihi 16 Ocak 2025
Yayımlanma Tarihi
Gönderilme Tarihi 24 Eylül 2024
Kabul Tarihi 11 Aralık 2024
Yayımlandığı Sayı Yıl 2025 Cilt: 9 Sayı: 4

Kaynak Göster

APA Algaragoolee, F., Kareem, A., & Alwan, S. M. (2025). In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents. Turkish Computational and Theoretical Chemistry, 9(4), 15-28.
AMA Algaragoolee F, Kareem A, Alwan SM. In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents. Turkish Comp Theo Chem (TC&TC). Ocak 2025;9(4):15-28.
Chicago Algaragoolee, Farooq, Ayad Kareem, ve Shakir Mahmood Alwan. “In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of New Naproxen Analogues Containing 1,3,4-Oxadiazole As Anti-Inflammatory Agents”. Turkish Computational and Theoretical Chemistry 9, sy. 4 (Ocak 2025): 15-28.
EndNote Algaragoolee F, Kareem A, Alwan SM (01 Ocak 2025) In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents. Turkish Computational and Theoretical Chemistry 9 4 15–28.
IEEE F. Algaragoolee, A. Kareem, ve S. M. Alwan, “In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents”, Turkish Comp Theo Chem (TC&TC), c. 9, sy. 4, ss. 15–28, 2025.
ISNAD Algaragoolee, Farooq vd. “In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of New Naproxen Analogues Containing 1,3,4-Oxadiazole As Anti-Inflammatory Agents”. Turkish Computational and Theoretical Chemistry 9/4 (Ocak 2025), 15-28.
JAMA Algaragoolee F, Kareem A, Alwan SM. In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents. Turkish Comp Theo Chem (TC&TC). 2025;9:15–28.
MLA Algaragoolee, Farooq vd. “In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of New Naproxen Analogues Containing 1,3,4-Oxadiazole As Anti-Inflammatory Agents”. Turkish Computational and Theoretical Chemistry, c. 9, sy. 4, 2025, ss. 15-28.
Vancouver Algaragoolee F, Kareem A, Alwan SM. In Silico Molecular Modelling and Dynamic Simulations, ADME Parameters Predictions of new Naproxen Analogues Containing 1,3,4-Oxadiazole as Anti-inflammatory Agents. Turkish Comp Theo Chem (TC&TC). 2025;9(4):15-28.
 Kapak Resmi İndir

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)