Review on Guassion, the General Purpose in Computational Chemistry for Medicinal Chemistry

Nangare, Shubham A.; Rohane, Sachin H.

doi:10.5958/0974-4150.2021.00015.8

Cited by 7 publications

(2 citation statements)

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“…To study the effect of solvent, we have considered four solvents of different dielectric constants, i.e. , diethylether, dichloromethane (DCM), methanol and water, having dielectric constants of 4.2, 8.9, 32.6 and 78.3, 25 respectively. All the four solvents destabilize the energetics of the key species (RC, TS and product) involved in the reaction (Table 2).…”

Section: Resultsmentioning

confidence: 99%

“…All the electronic structure calculations were performed using Gaussian 16 software. 25 We have fixed some of the internal coordinates in geometry optimization in the presence of EEF so that during geometry variation, misalignment of electric field doesn't take place. The z -direction represents the reaction axis in the present work and hence EEF has been applied along or opposite to the direction of the z -component of the dipole moment.…”

Section: Methodsmentioning

confidence: 99%

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External electric field to control the Diels–Alder reactions of endohedral fullerene

Yadav

Kumar

Mallick

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

External electric field to control the Diels–Alder reactions of endohedral fullerene

Yadav

Kumar

Mallick

et al. 2022

Phys. Chem. Chem. Phys.

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Computational Design for The Development of Monomer Selectivity to α-Mangostin in Molecularly Imprinted Polymer

Rachmawati

Hasanah

Muttaqin

et al. 2022

RJPT

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α-mangostin is the largest content in Garcinia mangostana rind, which has a wide range of biological activities and pharmacological properties. The extraction process to separate α-mangostin from complex matrices requires selectivity. A novel method of molecularly imprinted polymer (MIP) has characterization high selectivity, high stability, and low cost. MIP uses as a selective sorbent with adsorption method that α-mangostin has the higher binding capacity and specific recognition with MIP. The computational approach was developed to study monomer selectivity towards α-mangostin as a template for rational MIP design. The purpose of this research is to study molecular interaction between template and monomer and monomer template ratio optimization in computational design to find the best pre-polymerization complex for MIP preparations. The structure of α-mangostin and nine functional monomers was drawn using Marvin Sketch and then optimized by Hyperchem 8.0.10 software. Monomer positions are placed on the template structure in various complex ratios. Each conformation was calculated using a semi-empirical PM3 simulation method to obtain the lowest bond free energy. The results showed that the α-mangostin-methacrylic acid complex with 1:6 molar ratio had the most stable structure, the most hydrogen bonds, and the highest ∆G was -27.5114588 kcal/mol. This study presented a method of selecting numerous functional monomers and determining appropriate monomer ratios with a template to obtain MIP for α-mangostin.

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Molecular Docking Study on Phytochemical Profiling of Trichosanthes Dioica (Pointed gourd) against Antitumor Evaluation as Cyclin Dependent Kinase -2(CDK2) inhibitors

Brindha,

Girija

2023

RJPT

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Natural products in drug discovery have been extensively documented, including their subscription to the evolution of present drugs. Trichosanthes dioca, a group of family Cucurbitaceae, is an annual or perennial herb distributed in tropical Asia and Australia. Pointed gourd (Trichosanthes dioica Roxb.) is investigated by a common name of parwal and is cultivated predominantly as a vegetable. The remarkable medicinal properties are antihyperglycemic, antihyperlipidemic, antitumor, cytotoxic, arsenic poisoning, ameliorative, anti-inflammatory, antidiarrheal, and varieties of pharmacological activities of T. dioica. D.T. dioica root demonstrates remarkable cytotoxic and genotoxic properties thus suggesting the feasibility of its possible use as a natural antitumor agent. The 3D crystal structure of the protein 1KE9 (CYCLIN-DEPENDENT KINASE 2 (CDK2) was retrieved from Protein Data Bank (PDB) and protein binding sites of the compounds were identified. The 2D structure of Indian compounds of derivatives of glycosides and triterpenes was derived from the PubChem database. The present study analyzed the molecular docking studies on the protein which is responsible for anticancer with the compounds evolved from Trichosanthes dioca. The Docking was done by Schrodinger Maestro 12.4 software tool, compounds of colocynthin' derivatives of glycosides having better docking scores than the other compounds. So it has been concluded that derivatives of glycosides can be used as an anticancer drug.

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Review on Guassion, the General Purpose in Computational Chemistry for Medicinal Chemistry

Cited by 7 publications

References 0 publications

External electric field to control the Diels–Alder reactions of endohedral fullerene

External electric field to control the Diels–Alder reactions of endohedral fullerene

Computational Design for The Development of Monomer Selectivity to α-Mangostin in Molecularly Imprinted Polymer

Molecular Docking Study on Phytochemical Profiling of Trichosanthes Dioica (Pointed gourd) against Antitumor Evaluation as Cyclin Dependent Kinase -2(CDK2) inhibitors

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