Molecular docking, synthesis, and characterization of chitosan-graft-2-mercaptobenzoic acid derivative as potential drug carrier Tejinder Kaur Marwaha, Ashwini Madgulkar, Mangesh Bhalekar, Kalyani Asgaonkar Journal of Applied Polymer Science, 2020 Abstract Chitosan is a hydrophilic polymer with prominent mucoadhesive properties. However, it forms weak hydrogen bonds with mucin thus limiting its mucoadhesion and exhibit reduced bioavailability due to its short retention time in the body. The aim of the present study was to synthesize and characterize novel thiolated chitosan with improved functional property. A unique approach of using molecular docking to select ligand to chemically modify chitosan has been employed in the present research. A set of ligands were screened virtually using docking analysis and 2‐mercapto benzoic acid showed the lowest glide score of −4.31 Kcal/Mol thus displayed better binding interaction with chitosan. Based on the docking results, the best‐fit ligand was selected for wet lab synthesis. 2‐Mercapto benzoic acid was covalently attached to chitosan via formation of an amide bond and the reaction was mediated by carbodiimide and N ‐hydroxysuccinimide. The synthesized polymer was in turn evaluated for zeta potential, Fourier transformed infrared, differential scanning calorimetry, molecular weight that confirmed conjugation of chitosan with the thiol ligand. The prepared thiomer was further subjected to mucoadhesion studies and displayed better mucoadhesion properties as compared to unmodified chitosan. Thus, the potential of the novel thiomer can be further explored as an excipient for drug delivery system with an emphasis on mucoadhesion.
Molecular docking in formulation and development Tejinder Kaur, Ashwini Madgulkar, Mangesh Bhalekar, Kalyani Asgaonkar Current Drug Discovery Technologies, 2019 Background: In pharmaceutical research drug discovery and development process is timeconsuming and expensive. In many cases, it produces incompetent results due to the failure of in vitro and in vivo conventional approaches. Before any new drug is placed in the market it must undergo rigorous testing to get FDA approval. Due to the several limitations imposed by the drug discovery process, in recent times in silico approaches are widely applied in this field. The purpose of this review is to highlight the current molecular docking strategies used in drug discovery and to explore various advances in the field. Methods: In this review we have compiled database after an extensive literature search on docking studies which has found its applications relevant to the field of formulation and development. The papers retrieved were further screened to appraise the quality of work. In depth strategic analysis was carried out to confirm the credibility of the findings. Results: The papers included in this review highlight the promising role of docking studies to overcome the challenges in formulation and development by emphasizing it’s applications to predict drug excipient interactions which in turn assist to increase protein stability; to determine enzyme peptide interactions which maybe further used in drug development studies; to determine the most stable drug inclusion complex; to analyze structure at molecular level that ascertain an increase in solubility, dissolution and in turn the bioavailability of the drug; to design a dosage form that amplify the drug discovery and development process. Conclusion: This review summarizes recent findings of critical role played by molecular docking in the process of drug discovery and development. The application of docking approach will assist to design a dosage form in the most cost effective and time saving manner.
A micropropagation system for the cloning of cissus quadrangularis-a valuable medicinal plant Manju Anand, Tejinder Kaur Medicinal Plants, 2018 Cissus quadrangularis Linn. belonging to family Vitaceae is a vulnerable medicinal plant documented in Ayurveda and Siddha systems of medicine for the treatment of a variety of diseases and disorders. It is commonly known as “Bonesetter” or “Hadjod” because of its ability to promote healing of the fractured bones. The importance of this medicinal plant brings in various challenges and opportunities associated with its large-scale production under disease free conditions. An efficient and reproducible protocol was established for in vitro clonal propagation of C. quadrangularis through forced axillary branching from nodal segments and shoot apices taken from field grown elite plant. Multiple shoot proliferation was observed on Murashige and Skoog's (MS) medium supplemented with different cytokinins either alone or in combination with each other. Best results were, however, obtained on MS medium supplemented with zeatin (4.56 μM) where 10–12 shoots were obtained after 8 weeks of culturing. Benzylaminopurine (4.4 μM-8.8 μM) in combination with kinetin (4.65 μM) or adenine sulphate (1.35 μM) also exhibited the formation of multiple shoots from shoot apices. Regenerated shoots were rooted on full strength basal MS medium where long, well developed roots were formed in 100% cultures after 4 weeks. The plantlets were acclimatized and successfully established in the field conditions.
RECENT SCHOLAR PUBLICATIONS
Bridging the Gap: Revolutionizing Sumatriptan Succinate Delivery with Novel Mucoadhesive Polymer Possessing Dual Functionality TK Marwaha, A Madgulkar, M Bhalekar Current Applied Polymer Science 8 (1), 18 , 2025 2025
Design, Optimization, and Evaluation of Chitosan-2-mercaptobenzoic Acid as a Dual-functionalized Thiomer TK Marwaha, A Madgulkar, M Bhalekar Current Applied Polymer Science 7 (1), 46-60 , 2024 2024
Tailoring the properties of chitosan by grafting with 2-mercaptobenzoic acid to improve mucoadhesion: in silico studies, synthesis and characterization TK Marwaha, A Madgulkar, M Bhalekar, K Asgaonkar, R Gachche, ... Progress in biomaterials 11 (4), 397-408 , 2022 2022 Citations: 7
Molecular docking, synthesis, and characterization of chitosan‐graft‐2‐mercaptobenzoic acid derivative as potential drug carrier TK Marwaha, A Madgulkar, M Bhalekar, K Asgaonkar Journal of Applied Polymer Science 137 (47), 49551 , 2020 2020 Citations: 10
Molecular docking in formulation and development T Kaur, A Madgulkar, M Bhalekar, K Asgaonkar Current Drug Discovery Technologies 16 (1), 30-39 , 2019 2019 Citations: 132
Formulation Design and Evaluation Of Anti-Inflammatory Activity of Commiphora Mukul Loaded Emulgel TK Marwaha, KS Bhise Journal of Research and Education in Indian Medicine 20 (2), 75-87 , 2014 2014 Citations: 3
Formulation Design and Evaluation of Herbal Anti Psoriatic Emulgel TK Marwaha Journal of Pharmaceutical and Scientific Innovation 2 (3), 30-42 , 2013 2013 Citations: 30
Formulation Development of Anti-psoriatic Topical Babchi Oil Emulgel TK Marwaha Research and Reviews: Journal of Herbal Science 2 (2) , 2013 2013 Citations: 7
MOST CITED SCHOLAR PUBLICATIONS
Molecular docking in formulation and development T Kaur, A Madgulkar, M Bhalekar, K Asgaonkar Current Drug Discovery Technologies 16 (1), 30-39 , 2019 2019 Citations: 132
Formulation Design and Evaluation of Herbal Anti Psoriatic Emulgel TK Marwaha Journal of Pharmaceutical and Scientific Innovation 2 (3), 30-42 , 2013 2013 Citations: 30
Molecular docking, synthesis, and characterization of chitosan‐graft‐2‐mercaptobenzoic acid derivative as potential drug carrier TK Marwaha, A Madgulkar, M Bhalekar, K Asgaonkar Journal of Applied Polymer Science 137 (47), 49551 , 2020 2020 Citations: 10
Tailoring the properties of chitosan by grafting with 2-mercaptobenzoic acid to improve mucoadhesion: in silico studies, synthesis and characterization TK Marwaha, A Madgulkar, M Bhalekar, K Asgaonkar, R Gachche, ... Progress in biomaterials 11 (4), 397-408 , 2022 2022 Citations: 7
Formulation Development of Anti-psoriatic Topical Babchi Oil Emulgel TK Marwaha Research and Reviews: Journal of Herbal Science 2 (2) , 2013 2013 Citations: 7
Formulation Design and Evaluation Of Anti-Inflammatory Activity of Commiphora Mukul Loaded Emulgel TK Marwaha, KS Bhise Journal of Research and Education in Indian Medicine 20 (2), 75-87 , 2014 2014 Citations: 3
Bridging the Gap: Revolutionizing Sumatriptan Succinate Delivery with Novel Mucoadhesive Polymer Possessing Dual Functionality TK Marwaha, A Madgulkar, M Bhalekar Current Applied Polymer Science 8 (1), 18 , 2025 2025
Design, Optimization, and Evaluation of Chitosan-2-mercaptobenzoic Acid as a Dual-functionalized Thiomer TK Marwaha, A Madgulkar, M Bhalekar Current Applied Polymer Science 7 (1), 46-60 , 2024 2024