Molecular docking is recognized a part of computer-aided drug design that is mostly used in medicinal chemistry. It has proven to be an effective, quick, and low-cost technique in both scientific and corporate contexts. It helps in rationalizing the ligands activity towards a target to perform structure-based drug design (SBDD). Docking assists the revealing of novel compound of therapeutic interest, forecasting ligand-protein interaction at a molecular basis and delineating structure activity relationships (SARs). Molecular docking acts as a boon to identify promising agents in emergence of diseases which endangering the human health. In this chapter, we engrossed on the techniques, types, opportunities, challenges and success stories of molecular docking in drug development.

Pyrazoles have a wide range of applications in medicinal chemistry, drug discovery, agrochemistry, coordination chemistry, and organometallic chemistry. Their popularity has skyrocketed since the early 1990s. Basically, Pyrazole (C3H3N2H) is a simple doubly unsaturated five membered heterocyclic aromatic ring molecule comprising two nitrogen (N) atoms at positions 1- and 2- and three carbon (C) atoms. Pyrazole nucleus is synthesized with various strategies such as multicomponent approach, dipolar cycloadditions, cyclocondensation of hydrazine with carbonyl system, using heterocyclic system and multicomponent approach. A special emphasis is placed on a thorough examination of response processes. Furthermore, the reasons for the increasing popularity of pyrazoles in several fields of science are examined. Pyrazoles have recently been the focus of many techniques, mostly because of how frequently they are used as scaffolds in the synthesis of bioactive chemicals and reactions in various media. The goal of this chapter is to discuss the current developments in synthetic techniques and biological activity related to pyrazole derivatives. The many pharmacological functions of the pyrazole moiety and different synthesis techniques were discussed. This chapter has summarized novel strategies and wide applications of pyrazole scaffold.

Background and aims: Diabetic patients are significantly stimulated by Covid-19 infection. The dreadful risk of covid-19 mortality may be affected. In order to preserve precious lives, it is essential to comprehend how diabetes and COVID-19 are related, as well as how to manage diabetes. We aimed to focus on the mechanism, impact, and drug treatment of diabetes in covid-19 patients. Methods: A comprehensive scrutiny of the published literature in diverse pharma¬ceutical and medical databases such as Google Scholar, PubMed, Science Direct, DOAJ etc., were successfully conducted and classified accordingly. Results: We discussed the severity of covid-19 in diabetes patients. Patient with diabetes has a higher risk of covid-19 mortality by influencing the development and prognosis of the disease. The recommended drugs for diabetes treatment in covid-19 may reduce covid-19 mortality. Conclusion: Metabolic syndrome diabetes is a risk factor enhancing the development and diagnosis of covid-19. In order to treat diabetic patients who have covid-19 infection, insulin is preferable over oral hypoglycemic medications.

Schiff bases are the condensation products of primary amines and carbonyl compounds, which are becoming more and more significant. Schiff bases are imine or azomethine (–C=N–) functional group containing compounds that are produced through a nucleophile addition process. Excellent chelators called Schiff bases have a place in both qualitative and quantitative analysis of metals in aqueous media. Schiff bases were discovered to be auxiliary scaffolds and adaptable pharmacophore for the creation and production of numerous bioactive leads compounds, and this special quality made them accessible for a wide range of biological applications. Schiff bases exhibit significant biological properties including analgesic, anti-inflammatory, antibacterial, anticonvulsant, anti-tubercular, anticancer, antioxidant, anthelmintic antiglycation, and antidepressant activities. In situ cross-linked hydrogel systems are created using the Schiff bases, which are frequently utilized in coordination, organometallic chemistry, and tissue engineering applications. The role of Schiff bases to the design and creation of new lead with potential biological functions is highlighted in this chapter. Researchers’ interest in obtaining the most conclusive and suggestive information on the numerous Schiff bases that have been important for therapeutic purposes over the last few decades and their use in coordination complexes has been maintained by this bioactive core.

Background: SARS-COVID-19 is an infectious disease, the causative agent Caroni virus. WHO announced the pandemic on 3rd November 2020 to the whole world. Objective: Severe Acute Respiratory Syndrome COVID-19 is an infectious disease globally declared a pandemic by WHO. There is a need to find the proper medication for recovery. The study uses the molecular docking method to predict the anti-covid activity of plant phytoconstituents of Tamarind indica. Methods: Molecular docking techniques were accomplished to search the binding pattern of plant phytoconstituents of T. indica against the crystal structure SARS-CoV-2 enzyme (PDB ID: 6LU7) with the help of PyRx virtual screening software to study the amino acid interaction and inhibitory potential of phytoconstituents of T. indica. In addition, we performed a pharmacokinetic and toxicological study of plant phytoconstituents of T. indica using SwissADME and the pkCSM online server. Results: The phytoconstituents of Plant T. indica docking results proposed that apigenin (-7.8 kcal/mol), epicatechin (-7.1 kcal/mol) and taxifolin (-7.5 kcal/mol) show the best binding energy as compared to favipiravir (-5.2 kcal/mol). The phytoconstituents exposed promising interaction with amino acid residue, leading to an inhibitory effect against the SARS-CoV-2 enzyme (PDB ID: 6LU7). Further, ADMET studies showed that pharmacokinetics and toxicological parameters are within acceptable limits. Conclusion: In silico study revealed that the phytochemicals of T.indica show promising inhibitory results against the SARS-CoV-2 enzyme (PDB ID: 6LU7). Moreover, the traditional benefits of T.indica were clinical treatment and drug discovery.