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13 Results Found

  • Article
  • Open Access
4 Citations
3,003 Views
22 Pages

Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations Reveal the Mechanisms of Cinnamomum tamala in Diabetic Nephropathy Treatment: An In Silico Study

  • Rashmi Singh,
  • Nilanchala Sahu,
  • Rama Tyagi,
  • Perwez Alam,
  • Ali Akhtar,
  • Ramanpreet Walia,
  • Amrish Chandra and
  • Swati Madan

23 October 2024

Diabetic nephropathy (DN) is a serious diabetes-related complication leading to kidney damage. Cinnamomum tamala (CT), traditionally used in managing diabetes and kidney disorders, has shown potential in treating DN, although its active compounds and...

  • Article
  • Open Access
4 Citations
2,265 Views
27 Pages

18 September 2024

(1) Background: Diabetic retinopathy (DR) is a major complication of diabetes, marked by abnormal angiogenesis, microaneurysms, and retinal hemorrhages. Traditional Ayurvedic medicine advocates multi-target strategies for DR management. However, the...

  • Article
  • Open Access
23 Citations
3,885 Views
13 Pages

Bioactive Phytoconstituents as Potent Inhibitors of Tyrosine-Protein Kinase Yes (YES1): Implications in Anticancer Therapeutics

  • Chunmin Yang,
  • Afsar Alam,
  • Fahad A. Alhumaydhi,
  • Mohd Shahnawaz Khan,
  • Suliman A. Alsagaby,
  • Waleed Al Abdulmonem,
  • Md. Imtaiyaz Hassan,
  • Anas Shamsi,
  • Bilqees Bano and
  • Dharmendra Kumar Yadav

Tyrosine-protein kinase Yes (YES1) belongs to the Tyrosine-protein kinase family and is involved in several biological activities, including cell survival, cell–cell adhesion, cell differentiation, and cytoskeleton remodeling. It is highly expr...

  • Article
  • Open Access
16 Citations
3,933 Views
24 Pages

An In Silico Molecular Modelling-Based Prediction of Potential Keap1 Inhibitors from Hemidesmus indicus (L.) R.Br. against Oxidative-Stress-Induced Diseases

  • Senthilkumar Vellur,
  • Parasuraman Pavadai,
  • Ewa Babkiewicz,
  • Sureshbabu Ram Kumar Pandian,
  • Piotr Maszczyk and
  • Selvaraj Kunjiappan

The present study investigated the antioxidant potential of aqueous methanolic extracts of Hemidesmus indicus (L.) R.Br., followed by a pharmacoinformatics-based screening of novel Keap1 protein inhibitors. Initially, the antioxidant potential of thi...

  • Article
  • Open Access
7 Citations
3,442 Views
15 Pages

Identification of 11-Hydroxytephrosin and Torosaflavone A as Potential Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase 1 (PDPK1): Toward Anticancer Drug Discovery

  • Akhtar Atiya,
  • Fahad A. Alhumaydhi,
  • Sharaf E. Sharaf,
  • Waleed Al Abdulmonem,
  • Abdelbaset Mohamed Elasbali,
  • Maher M. Al Enazi,
  • Anas Shamsi,
  • Talha Jawaid,
  • Badrah S. Alghamdi and
  • Moyad Shahwan
  • + 2 authors

18 August 2022

The 3-phosphoinositide-dependent protein kinase 1 (PDPK1) has a significant role in cancer progression and metastasis as well as other inflammatory disorders, and has been proposed as a promising therapeutic target for several malignancies. In this w...

  • Article
  • Open Access
3 Citations
2,261 Views
26 Pages

Indian Medicinal Plant-Derived Phytochemicals as Potential Antidotes for Snakebite: A Pharmacoinformatic Study of Atrolysin Inhibitors

  • Deva Asirvatham Ravi,
  • Du Hyeon Hwang,
  • Ramachandran Loganathan Mohan Prakash,
  • Changkeun Kang and
  • Euikyung Kim

26 November 2024

Snakebite envenoming is a significant health threat, particularly in tropical regions, causing substantial morbidity and mortality. Traditional treatments, including antivenom therapy, have limitations and associated risks. This research aims to disc...

  • Article
  • Open Access
2,213 Views
24 Pages

Combining Subtractive Genomics with Computer-Aided Drug Discovery Techniques to Effectively Target S. sputigena in Periodontitis

  • Mallari Praveen,
  • Chendruru Geya Sree,
  • Simone Brogi,
  • Vincenzo Calderone and
  • Kamakshya Prasad Kanchan Prava Dalei

This study aimed to provide an inclusive in silico investigation for the identification of novel drug targets that can be exploited to develop drug candidates for treating oral infections caused by S. sputigena. By coupling subtractive genomics with...

  • Article
  • Open Access
10 Citations
2,838 Views
22 Pages

Pharmacoinformatics, Molecular Dynamics Simulation, and Quantum Mechanics Calculation Based Phytochemical Screening of Croton bonplandianum Against Breast Cancer by Targeting Estrogen Receptor-α (ERα)

  • Shuvo Saha,
  • Partha Biswas,
  • Mohaimenul Islam Tareq,
  • Musfiqur Rahman Sakib,
  • Suraia Akter Rakhi,
  • Md. Nazmul Hasan Zilani,
  • Abdel Halim Harrath,
  • Md. Ataur Rahman and
  • Md. Nazmul Hasan

29 October 2024

Breast cancer progression is strongly influenced by estrogen receptor-α (ERα), a ligand-activated transcription factor that regulates hormone binding, DNA interaction, and transcriptional activation. ERα plays a key role in promotin...

  • Article
  • Open Access
13 Citations
7,190 Views
26 Pages

Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation Analysis Reveal Insights into the Molecular Mechanism of Cordia myxa in the Treatment of Liver Cancer

  • Li Li,
  • Alaulddin Hazim Mohammed,
  • Nazar Aziz Auda,
  • Sarah Mohammed Saeed Alsallameh,
  • Norah A. Albekairi,
  • Ziyad Tariq Muhseen and
  • Christopher J. Butch

Traditional treatments of cancer have faced various challenges, including toxicity, medication resistance, and financial burdens. On the other hand, bioactive phytochemicals employed in complementary alternative medicine have recently gained interest...

  • Article
  • Open Access
15 Citations
3,069 Views
16 Pages

Discovering Tuberosin and Villosol as Potent and Selective Inhibitors of AKT1 for Therapeutic Targeting of Oral Squamous Cell Carcinoma

  • Mohd Adnan,
  • Deeba Shamim Jairajpuri,
  • Muskan Chaddha,
  • Mohd Shahnawaz Khan,
  • Dharmendra Kumar Yadav,
  • Taj Mohammad,
  • Abdelbaset Mohamed Elasbali,
  • Waleed Abu Al-Soud,
  • Salem Hussain Alharethi and
  • Md. Imtaiyaz Hassan

30 June 2022

Oral squamous cell carcinoma (OSCC) is a major cause of death in developing countries because of high tobacco consumption. RAC-alpha serine-threonine kinase (AKT1) is considered as an attractive drug target because its prolonged activation and overex...

  • Article
  • Open Access
45 Citations
4,612 Views
18 Pages

Identification of Phytoconstituents as Potent Inhibitors of Casein Kinase-1 Alpha Using Virtual Screening and Molecular Dynamics Simulations

  • Alaa Shafie,
  • Shama Khan,
  • Zehra,
  • Taj Mohammad,
  • Farah Anjum,
  • Gulam Mustafa Hasan,
  • Dharmendra Kumar Yadav and
  • Md. Imtaiyaz Hassan

Casein kinase-1 alpha (CK1α) is a multifunctional protein kinase that belongs to the serine/threonine kinases of the CK1α family. It is involved in various signaling pathways associated with chromosome segregation, cell metabolism, cell c...

  • Article
  • Open Access
16 Citations
3,119 Views
15 Pages

Structure-Guided Approach to Discover Tuberosin as a Potent Activator of Pyruvate Kinase M2, Targeting Cancer Therapy

  • Mohd Adnan,
  • Anas Shamsi,
  • Abdelbaset Mohamed Elasbali,
  • Arif Jamal Siddiqui,
  • Mitesh Patel,
  • Nawaf Alshammari,
  • Salem Hussain Alharethi,
  • Hassan H. Alhassan,
  • Fevzi Bardakci and
  • Md. Imtaiyaz Hassan

29 October 2022

Metabolic reprogramming is a key attribute of cancer progression. An altered expression of pyruvate kinase M2 (PKM2), a phosphotyrosine-binding protein is observed in many human cancers. PKM2 plays a vital role in metabolic reprogramming, transcripti...

  • Article
  • Open Access
7 Citations
3,109 Views
15 Pages

Prediction of Phytochemicals for Their Potential to Inhibit New Delhi Metallo β-Lactamase (NDM-1)

  • Zainab Bibi,
  • Irfa Asghar,
  • Naeem Mahmood Ashraf,
  • Iftikhar Zeb,
  • Umer Rashid,
  • Arslan Hamid,
  • Maria Kanwal Ali,
  • Ashraf Atef Hatamleh,
  • Munirah Abdullah Al-Dosary and
  • Muhammad Ali
  • + 1 author

3 October 2023

The effectiveness of all antibiotics in the β-lactam group to cure bacterial infections has been impaired by the introduction of the New Delhi Metallo-β-lactamase (NDM-1) enzyme. Attempts have been made to discover a potent chemical as an i...