Isolation, characterization and pharmacological investigations of secondary metabolites from Aspergillus ficuum via experimental and computational techniques

Zafar Ali Shah, Khalid Khan, Tanzeel Shah, Nasir Ahmad and Asad Khan

RSC Adv., 2024, 14, 36527
DOI: 10.1039/D4RA03674C

A context-based matched molecular pair analysis identifies structural transformations that reduce CYP1A2 inhibition

Janvi A. Raut and Vaibhav A. Dixit

RSC Med. Chem., 2025, 16, 3281
DOI: 10.1039/D4MD01012D

A unique dual sensor for the detection of DCNP (nerve agent mimic) and Cd2+ in water

Ayndrila Ghosh, Sujoy Das, Saurodeep Mandal and Prithidipa Sahoo

New J. Chem., 2019, 43, 16968
DOI: 10.1039/C9NJ03327K

A review on recent advances in polymer and peptide hydrogels

Sanjoy Mondal, Sujoy Das and Arun K. Nandi

Soft Matter, 2020, 16, 1404
DOI: 10.1039/C9SM02127B

Investigating the Role of Weak Interactions to Explore the Polymorphic Diversity in Difluorinated Isomeric N-Phenylcinnamamides

Rohit Bhowal and Deepak Chopra

Crystal Growth & Design, 2021, 21, 4162
DOI: 10.1021/acs.cgd.1c00422

Cumulative Green Chemistry Principle Score for Objective Assessment of Drug Synthesis

Anila Nuthi, Bhakti Umesh Hirlekar, Krishan Dev Singh, Farhana Rozy, Upadhyayula Suryanarayana Murty and Vaibhav A. Dixit

ACS Sustainable Chem. Eng., 2023, 11, 16144
DOI: 10.1021/acssuschemeng.3c03961

Cardenolides in the defensive fluid of adult large milkweed bugs have differential potency on vertebrate and invertebrate predator Na + /K + -ATPases

P. Rubiano-Buitrago, S. Pradhan, A. A. Aceves, S. Mohammadi, C. Paetz and H. M. Rowland

R. Soc. Open Sci., 2024, 11
DOI: 10.1098/rsos.231735

Pharmacokinetic and toxicological profile in pharmaceutical bioprospecting of caryophyllene molecules using computational biology for therapeutic purposes

André Nogueira Cardeal dos Santos, José Ednésio da Cruz Freire and Andrelina Noronha Coelho-de-Souza

In Silico Pharmacol., 2025, 13
DOI: 10.1007/s40203-025-00392-8

An overview of compound properties, multiparameter optimization, and computational drug design methods for PARP-1 inhibitor drugs

Bhakti Umesh Hirlekar, Anila Nuthi, Krishan Dev Singh, Upadhyayula Suryanarayana Murty and Vaibhav A. Dixit

European Journal of Medicinal Chemistry, 2023, 252, 115300
DOI: 10.1016/j.ejmech.2023.115300

Assessment of Proximate, Vitamins, In Vitro Antioxidant, and Functional Properties of Some Polyherbal Formulations as Prospective Botanical Candidates for Pharmaceutical Applications

Abubakar Mannir Rawayau, Aliyu Sani Yandoma, F Lawal Muhammad, Nasir Rufa'i, Ahmed Sani and A Halliru

UJMR, 2024, 9, 464
DOI: 10.47430/ujmr.2493.054

Development of Novel Anticancer Pyrazolopyrimidinones Targeting Glioblastoma

Kate Byrne, Natalia Bednarz, Ciara McEvoy, John C. Stephens, James F. Curtin and Gemma K. Kinsella

ChemMedChem, 2025
DOI: 10.1002/cmdc.202500337

Applications of Bond Energy‐Based Thermodynamic Analysis to the Feasibility of Unfunctionalized C−C Cross‐Coupling Reactions

Vaibhav A. Dixit and Aniket Kulkarni

ChemistrySelect, 2022, 7
DOI: 10.1002/slct.202203111

Nasal Drug Delivery System and Devices: An Overview on Health Effects

Pratik Katare, Tanvi Pawar Medhe, Akanksha Nadkarni, Mrudul Deshpande, Rakesh Kumar Tekade, Derajram Benival and Aakanchha Jain

ACS Chem. Health Saf., 2024, 31, 127
DOI: 10.1021/acs.chas.3c00069

Identification of the key target profiles underlying the drugs of narrow therapeutic index for treating cancer and cardiovascular disease

Jiayi Yin, Xiaoxu Li, Fengcheng Li, Yinjing Lu, Su Zeng and Feng Zhu

Computational and Structural Biotechnology Journal, 2021, 19, 2318
DOI: 10.1016/j.csbj.2021.04.035

A property-response perspective on modern toxicity assessment and drug toxicity index (DTI)

Vaibhav A. Dixit and Pragati Singh

In Silico Pharmacol., 2021, 9
DOI: 10.1007/s40203-021-00096-9

Machine learning on drug-specific data to predict small molecule teratogenicity

Anup P. Challa, Andrew L. Beam, Min Shen, Tyler Peryea, Robert R. Lavieri, Ethan S. Lippmann and David M. Aronoff

Reproductive Toxicology, 2020, 95, 148
DOI: 10.1016/j.reprotox.2020.05.004

Revisiting the hERG safety margin after 20 years of routine hERG screening

Derek J. Leishman, Matthew M. Abernathy and Evan B. Wang

Journal of Pharmacological and Toxicological Methods, 2020, 105, 106900
DOI: 10.1016/j.vascn.2020.106900

Development and Validation of a New Reverse Phase Ultra Performance Liquid Chromatography Method for the Estimation of Related Substances of the Anticancer Drug Zanubrutinib and Characterization of its Degradants Using Liquid Chromatography Mass Spectrometry

Subrahmanyam Talari, Anuradha Vejendla, K. Deepthi, G. R. Satyanarayana and K. Chandra Mohan

Pharm Chem J, 2023, 57, 1118
DOI: 10.1007/s11094-023-02992-0

Xenohormetic Phytochemicals Inhibit Neovascularization in Microphysiological Models of Vasculogenesis and Tumor Angiogenesis

G. Wills Kpeli, K. Michael Conrad, William Bralower, C. Ethan Byrne, Stephen M. Boue, Matthew E. Burow and Mark J. Mondrinos

Advanced Biology, 2024, 8
DOI: 10.1002/adbi.202300480

Most Influential Physicochemical and In Vitro Assay Descriptors for Hepatotoxicity and Nephrotoxicity Prediction

Payal Rana, Stephen Kogut, Xuerong Wen, Fatemeh Akhlaghi and Michael D. Aleo

Chem. Res. Toxicol., 2020, 33, 1780
DOI: 10.1021/acs.chemrestox.0c00040

The Efficacy, Effectiveness, and Efficiency of Integrated QTc Assessment: Rationalizing Approaches to New Drug Modalities

Matthew M. Abernathy and Derek J. Leishman

Clin Pharma and Therapeutics, 2024, 116, 22
DOI: 10.1002/cpt.3219