Molecular Docking Studies on a Series of Chalcone Derivatives Towards Possible Pharmacological Agents |Chapter 7 | Pharmaceutical Science: New Insights and Developments Vol. 6

 

The study of binding modes by molecular docking simulations suggested that these ligands may act by interacting with the predictive allosteric active site of the soybean lipoxygenase (PDB: 1RRH) instead of the metal binding site. An In Silico study was carried out on a series of chalcone ligands to understand their binding pattern with various molecular targets and to evaluate the possible pharmacological potency with relevance to their literature reports. In order for this, molecular docking was carried out on the active molecules against IMPDH and PARP1 enzymes to find out their binding pattern. The analysis was done by testing ligands against various molecular targets like 1PAX, 4OQA, 3WIL, 1FCZ, 2ZBH, 1YQT, 1SRE and 1ME7 for various cancers, HIV, Immunotherapy, Viral infection, inflammation, etc. The synthesised compounds were screened for possible anti-cancer activity on the A549 cell line (lung adenocarcinoma cell line) and anti-tuberculosis activity on the Mycobacterium tuberculosis strain. Further, molecular docking was also carried out on the active molecules against IMPDHand PARP1 enzymes to find out their binding pattern.

 

Author(s) Details

Rambabu Anandam
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Vasu Babu Ala
Department of Chemistry, QIS College of Engineering and Technology, Ongole, AP, India.

 

Bala Murali Krishna K
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Jyothi K Kasturi
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Vijaya Durga Trripuram
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Parvathi Thota
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

Anitha Uppuluri
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Ravi Varala
Scrips Pharma, Mallapur, Hyderab

 

Hari Babu Bollikolla
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

 

Please see the book here:- https://doi.org/10.9734/bpi/psnid/v6/4434

Molecular Docking Tool: General Concept and Recent Advances | Chapter 9 | Recent Developments in Chemistry and Biochemistry Research Vol. 1

This study explores about general concept and recent advances of molecular docking. Molecular docking is a computational method used to predict the interaction of two molecules generating a binding model. In many drug discovery applications, docking is done between a small molecule and a macromolecule for example, protein-ligand docking. The molecular docking approach can be used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize the behavior of small molecules in the binding site of target proteins as well as to elucidate fundamental biochemical processes. The simulation of the docking process as such is a much more complicated process in this approach, the protein and the ligand are separated by some physical distance, and the ligand finds its position into the protein’s active site after a certain number of “moves” in its conformational space. The present Review focus Concept, Strategy, Types and other Aspects with Recent Advances of Molecular Docking. It is concluded that molecular docking has been able to identify promising compounds that might represent future solutions in critical areas of human health.

Author(s) Details:

Biswaranjan Ray,
PG Department, College of Pharmaceutical Sciences, Puri, Odisha, India.

Amiyakanta Mishra,
PG Department, College of Pharmaceutical Sciences, Puri, Odisha, India.

Chinmaya Kesari Sahoo,
PG Department, College of Pharmaceutical Sciences, Puri, Odisha, India.

Please see the link here: https://stm.bookpi.org/RDCBR-V1/article/view/13640

Molecular Docking: Concept and Application | Chapter 3 | Novel Aspects on Pharmaceutical Research Vol. 1

 Molecular tying up is a computational method that create a binding model by predicting the interplay of two molecules. Molecular anchoring can demonstrate the practicability of any biochemical response as it is accomplished former than experimental indiscriminate any research. In many uses for drug discovery, rendezvousing is carried out middle from two points a small particle and a macromolecule, for instance, protein-ligand mooring. The simulation of the hooking up process as such is a much more difficult process in this plan, the protein and the ligand are separated by few physical distance, and the ligand finds allure position into the protein’s active location after the number of “moves” in its conformational scope. The current Review concentrates on the Concept, Strategy, Types and other Aspects accompanying Recent Advances of Molecular Docking.

Author(s) Details:

Sanjaya Kumar Nayak,
P.G. Department, College of Pharmaceutical Sciences, Puri, Odisha, India.

B. Ray,
Institute of Pharmaceutical Science, Jaleswar, Odisha, India.

Please see the link here: https://stm.bookpi.org/NAPR-V1/article/view/10301

Application of Active Targeting Nanoparticles Delivery System for Drugs and Herbal Medicines with Anticancer Activities: A Systematic Review| Chapter 4 | Challenges and Advances in Pharmaceutical Research Vol.3

Patients getting conventional cancer therapy have side effects due to the non-selective action of chemotherapeutic medications on normal cells. Active targeting nanoparticles that are connected to targeting ligands on the surface of nanoparticles increase drug selectivity in cancer cells. The goal of this systematic review was to compile information on the selective delivery of anticancer pharmaceuticals and herbal remedies to cancer cells using active targeting nanoparticles. Up to March 2017, a literature search was done using the phrases nanoparticle, chemotherapy, traditional medicine, herbal medicine, and other related terms in the PubMed database. Natural medicine, a natural chemical, cancer therapy, and active targeting are all examples of natural medicine. The study comprised 61 papers out of 695 that met the predetermined inclusion and exclusion criteria. Among the ligands studied were proteins/peptides, hyaluronic acid, folic acid, antibodies/antibody fragments, aptamer, and carbohydrates/polysaccharides. In vitro and in vivo research suggest that active targeting nanoparticles outperform standard chemotherapeutic medications and non-targeted nanoparticle platforms in terms of treatment effectiveness and safety by enhancing cellular uptake selectivity and/or cytotoxicity. Clinical research, on the other hand, is required to verify these findings.

Author(s) Details:

Nadda Muhamad,
Graduate Program in Bioclinical Sciences, Chulabhorn International College of Medicine, Thammasat University (Rangsit Campus), Pathumtani 12121, Thailand.

Tullayakorn Plengsuriyakarn,
Graduate Program in Bioclinical Sciences, Chulabhorn International College of Medicine, Thammasat University (Rangsit Campus), Pathumtani 12121, Thailand and  Center of Excellence in Pharmacology and Molecular Biology of Malaria and Cholangiocarcinoma, Chulabhorn International College of Medicine, Thammasat University (Rangsit Campus), Pathumtani 12121, Thailand.

Kesara Na-Bangchang,
Graduate Program in Bioclinical Sciences, Chulabhorn International College of Medicine, Thammasat University (Rangsit Campus), Pathumtani 12121, Thailand and  Center of Excellence in Pharmacology and Molecular Biology of Malaria and Cholangiocarcinoma, Chulabhorn International College of Medicine, Thammasat University (Rangsit Campus), Pathumtani 12121, Thailand.

Please see the link here: https://stm.bookpi.org/CAPRV-3/article/view/6944