An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's …

B Bakchi, AD Krishna, E Sreecharan… - Journal of Molecular …, 2022 - Elsevier
Recently, in silico techniques have gained tremendous popularity in the field of small
molecule drug discovery. The computational jobs include not only hit generation, lead …

A century-old one-pot multicomponent Biginelli reaction products still finds a niche in drug discoveries: Synthesis, mechanistic studies and diverse biological activities …

S Faizan, TF Roohi, RM Raju, Y Sivamani… - Journal of Molecular …, 2023 - Elsevier
One of the largest classes of organic molecules are dihydropyrimidines and its derivatives.
They are widely used in a variety of pharmacological and industrial applications. Their …

Design, synthesis, characterization, and anti-tubercular activity of novel ethyl-3-benzoyl-6, 8-difluoroindolizine-1-carboxylate analogues: Molecular target identification …

P Mundhe, S Kidwai, SM Saini, HR Singh… - Journal of Molecular …, 2023 - Elsevier
A series of novel Ethyl-3-benzoyl-6, 8-difluoroindolizine-1-carboxylate analogues (4a-r)
were synthesized by reacting 3, 5-difluoropyridine, with phenacyl bromide to get quaternary …

Anti-tubercular activity and molecular docking studies of indolizine derivatives targeting mycobacterial InhA enzyme

KN Venugopala, S Chandrashekharappa… - Journal of Enzyme …, 2021 - Taylor & Francis
Abstract A series of 1, 2, 3-trisubstituted indolizines (2a–2f, 3a–3d, and 4a–4c) were
screened for in vitro whole-cell anti-tubercular activity against the susceptible H37Rv and …

New tetrahydropyrimidine-1, 2, 3-triazole clubbed compounds: Antitubercular activity and Thymidine Monophosphate Kinase (TMPKmt) inhibition

MS El-Shoukrofy, A Atta, S Fahmy, D Sriram… - Bioorganic …, 2023 - Elsevier
Two series of new tetrahydropyrimidine (THPM)-1, 2, 3-triazole clubbed compounds were
designed, synthesized and screened for their antitubercular (anti-TB) activity against M …

Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis

M Shahab, M Danial, X Duan, T Khan… - Journal of …, 2024 - Taylor & Francis
The rise of antibiotic-resistant Mycobacterium tuberculosis (Mtb) has reduced the availability
of medications for tuberculosis therapy, resulting in increased morbidity and mortality …

[HTML][HTML] Investigation of antifungal properties of synthetic dimethyl-4-bromo-1-(substituted benzoyl) pyrrolo [1, 2-a] quinoline-2, 3-dicarboxylates analogues: Molecular …

V Uppar, S Chandrashekharappa, C Shivamallu, SP… - Molecules, 2021 - mdpi.com
Candida albicans, an opportunistic fungal pathogen, frequently colonizes immune-
compromised patients and causes mild to severe systemic reactions. Only few antifungal …

Tuberculosis: an update on pathophysiology, molecular mechanisms of drug resistance, newer anti-TB drugs, treatment regimens and host-directed therapies

P Borah, PK Deb, KN Venugopala… - Current Topics in …, 2021 - ingentaconnect.com
Human tuberculosis (TB) is primarily caused by Mycobacterium tuberculosis (Mtb) that
inhabits inside and amidst immune cells of the host with adapted physiology to regulate …

[HTML][HTML] Anti-Tubercular Properties of 4-Amino-5-(4-Fluoro-3- Phenoxyphenyl)-4H-1,2,4-Triazole-3-Thiol and Its Schiff Bases: Computational Input and Molecular …

KN Venugopala, M Kandeel, M Pillay, PK Deb… - Antibiotics, 2020 - mdpi.com
In the present investigation, the parent compound 4-amino-5-(4-fluoro-3-phenoxyphenyl)-4
H-1, 2, 4-triazole-3-thiol (1) and its Schiff bases 2, 3, and 4 were subjected to whole-cell anti …

[HTML][HTML] Cytotoxicity and Antimycobacterial Properties of Pyrrolo[1,2-a]quinoline Derivatives: Molecular Target Identification and Molecular Docking Studies

KN Venugopala, V Uppar, S Chandrashekharappa… - Antibiotics, 2020 - mdpi.com
A series of ethyl 1-(substituted benzoyl)-5-methylpyrrolo [1, 2-a] quinoline-3-carboxylates 4a–
f and dimethyl 1-(substituted benzoyl)-5-methylpyrrolo [1, 2-a] quinoline-2, 3-dicarboxylates …